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Systematic Name, Synonym, Trade Name, Registry Number, SMILES, InChI or CSID

Systematic names 1,2-dihydroxybenzene
Synonyms AIBN
Trade names Aspirin
Registry numbers 7732-18-5
SMILES O=C(OCC)C
InChl InChI=1/CH4/h1H4
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Isotopically Labeled
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Found 25 results

Search term: C31H49N5O4 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
412463

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C31H49N5O4/c32-20-9-8-13-27(30(39)34-21-19-24-10-5-3-6-11-24)36-31(40)28(23-37)35-29(38)14-7-2-1-4-12-25-15-17-26(22-33)18-16-25/h15-18,24,27-28,37H,1-3,5-11,13-14,19-23,32-33H2,(H,34,39)(H,35,38)(H,36,40)/t27-,28-/m0/s1
C31H49N5O4555.75197600
8545902

2 of 2 defined stereocentres - 2/2 defined
InChI=1/C31H49N5O4/c1-31(2,3)40-30(39)35-27(26(22-11-6-4-7-12-22)23-13-8-5-9-14-23)29(38)36-18-10-15-24(36)28(37)34-20-21-16-17-25(32)33-19-21/h16-17,19,22-24,26-27H,4-15,18,20H2,1-3H3,(H2,32,33)(H,34,37)(H,35,39)/t24-,27+/m0/s1
C31H49N5O4555.75197500
9517782

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C31H49N5O4/c1-5-6-7-26-21-35(20-25-8-18-39-19-9-25)29(38)40-31(26)12-16-36(17-13-31)30(4)10-14-34(15-11-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3
C31H49N5O4555.75196800
9607770

3 of 3 defined stereocentres - 3/3 defined
InChI=1/C31H49N5O4/c1-20(2)15-25(29(38)33-18-23-11-8-7-9-12-23)35-31(40)27(17-22(5)6)36-30(39)26(16-21(3)4)34-28(37)24-13-10-14-32-19-24/h7-9,11-13,20-22,25-27,32H,10,14-19H2,1-6H3,(H,33,38)(H,34,37)(H,35,40)(H,36,39)/t25-,26-,27-/m0/s1
C31H49N5O4555.75195300
24677598

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C31H49N5O4/c1-5-6-7-26-21-35(20-25-8-18-39-19-9-25)29(38)40-31(26)12-16-36(17-13-31)30(4)10-14-34(15-11-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3/t26-/m0/s1
C31H49N5O4555.75195800
90615190

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C31H49N5O4/c1-22(2)36-14-10-25-17-28(38)33-23(3)27(37)18-29(39)34-31(19-30(40)32-13-9-26(25)21-36)11-15-35(16-12-31)20-24-7-5-4-6-8-24/h4-8,22-23,25-27,37H,9-21H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)/t23-,25-,26-,27-/m0/s1
C31H49N5O4555.75195300
84488771

4 of 4 defined stereocentres - 4/4 defined
InChI=1/C31H49N5O4/c1-21(2)18-35-13-9-24-17-30(38)36-14-10-23(16-28(37)33-22(3)4)26(20-36)11-15-40-29-7-5-6-27(34-29)31(39)32-12-8-25(24)19-35/h5-7,21-26H,8-20H2,1-4H3,(H,32,39)(H,33,37)/t23-,24-,25-,26-/m0/s1
C31H49N5O4555.75194200
8896855

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C31H49N5O4/c1-3-10-30(38)36-28(23-25-13-15-27(37)16-14-25)31(39)35-22-9-20-33-18-7-6-17-32-19-8-21-34-24-26-11-4-5-12-29(26)40-2/h4-5,11-16,28,32-34,37H,3,6-10,17-24H2,1-2H3,(H,35,39)(H,36,38)/t28-/m0/s1
C31H49N5O4555.75194300
12049009
InChI=1/C31H49N5O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-32-29-28(36(38)39)30(34-24-33-29)35-27-20-18-26(19-21-27)31(37)40-23-25(2)3/h18-21,24-25H,4-17,22-23H2,1-3H3,(H2,32,33,34,35)
C31H49N5O4555.75193200
24654303

1 of 1 defined stereocentres - 1/1 defined
InChI=1/C31H49N5O4/c1-5-6-7-26-21-35(20-25-8-18-39-19-9-25)29(38)40-31(26)12-16-36(17-13-31)30(4)10-14-34(15-11-30)28(37)27-23(2)32-22-33-24(27)3/h22,25-26H,5-21H2,1-4H3/t26-/m1/s1
C31H49N5O4555.75193300
8004881

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C31H49N5O4/c1-31(2,3)40-30(38)36-28(29(37)35-22-10-21-34-19-8-7-18-33-20-9-17-32)23-25-13-15-27(16-14-25)39-24-26-11-5-4-6-12-26/h4-6,11-16,28,33-34H,7-10,17-24,32H2,1-3H3,(H,35,37)(H,36,38)
C31H49N5O4555.75192100
8274749
InChI=1/C31H49N5O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-35-26-24(28(37)34-30(39)32-26)23-25-27(35)33-31(40)36(29(25)38)21-6-4-2/h23H,3-22H2,1-2H3,(H2,32,34,37,39)
C31H49N5O4555.75192100
8295766

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C31H49N5O4/c1-22(2)17-28-30(38)35(20-23-12-14-25(15-13-23)34(3)4)21-26(18-29(37)32-19-27-11-8-16-40-27)36(28)31(39)33-24-9-6-5-7-10-24/h12-15,22,24,26-28H,5-11,16-21H2,1-4H3,(H,32,37)(H,33,39)/t26-,27?,28+/m1/s1
C31H49N5O4555.75192100
8363193

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C31H49N5O4/c1-22(2)17-28-30(38)35(20-23-12-14-25(15-13-23)34(3)4)21-26(18-29(37)32-19-27-11-8-16-40-27)36(28)31(39)33-24-9-6-5-7-10-24/h12-15,22,24,26-28H,5-11,16-21H2,1-4H3,(H,32,37)(H,33,39)/t26-,27?,28-/m0/s1
C31H49N5O4555.75192100
101736602

Double-bond stereo
InChI=1/C31H49N5O4/c1-31(2,3)40-30(38)36-21-19-35(20-22-36)18-17-34-15-13-27(14-16-34)29(37)33-32-23-25-9-11-26(12-10-25)24-39-28-7-5-4-6-8-28/h9-12,23,27-28H,4-8,13-22,24H2,1-3H3,(H,33,37)/b32-23-
C31H49N5O4555.75191100
101736679

Double-bond stereo
InChI=1/C31H49N5O4/c1-31(2,3)40-30(38)36-20-18-35(19-21-36)17-16-34-14-12-27(13-15-34)29(37)33-32-23-25-8-7-9-26(22-25)24-39-28-10-5-4-6-11-28/h7-9,22-23,27-28H,4-6,10-21,24H2,1-3H3,(H,33,37)/b32-23-
C31H49N5O4555.75191100
101736904

Double-bond stereo
InChI=1/C31H49N5O4/c1-31(2,3)40-30(38)36-21-19-35(20-22-36)18-17-34-15-13-25(14-16-34)29(37)33-32-23-26-9-7-8-10-27(26)24-39-28-11-5-4-6-12-28/h7-10,23,25,28H,4-6,11-22,24H2,1-3H3,(H,33,37)/b32-23-
C31H49N5O4555.75191100
101737359

Double-bond stereo
InChI=1/C31H49N5O4/c1-30(2,3)40-29(39)36-20-18-35(19-21-36)17-16-34-14-10-26(11-15-34)28(38)33-32-23-25-8-7-9-27(22-25)31(24-37)12-5-4-6-13-31/h7-9,22-23,26,37H,4-6,10-21,24H2,1-3H3,(H,33,38)/b32-23-
C31H49N5O4555.75191100
108666049

Double-bond stereo

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C31H49N5O4/c1-22(2)17-23-11-9-7-8-10-12-31(13-15-35(16-14-31)29(39)40-30(3,4)5)28(38)33-26-21-36(27(23)37)20-25(26)24-18-32-34(6)19-24/h7-8,18-19,22-23,25-26H,9-17,20-21H2,1-6H3,(H,33,38)/b8-7+/t23?,25-,26+/m0/s1
C31H49N5O4555.75191200
108689111

Double-bond stereo

2 of 3 defined stereocentres - 2/3 defined
InChI=1/C31H49N5O4/c1-22(2)19-23-11-9-7-8-10-13-31(14-17-35(18-15-31)29(39)40-30(3,4)5)28(38)33-25-21-36(27(23)37)20-24(25)26-12-16-32-34(26)6/h7-8,12,16,22-25H,9-11,13-15,17-21H2,1-6H3,(H,33,38)/b8-7+/t23?,24-,25-/m1/s1
C31H49N5O4555.75191200
12

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