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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 23 results

Search term: C40H64N2O4 (Found by molecular formula)
12
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
81250

InChI=1/C40H64N2O4/c1-37(2,3)29-23-27(24-30(35(29)45)38(4,5)6)17-19-33(43)41-21-15-13-14-16-22-42-34(44)20-18-28-25-31(39(7,8)9)36(46)32(26-28)40(10,11)12/h23-26,45-46H,13-22H2,1-12H3,(H,41,43)(H,42,44)
C40H64N2O4636.9472796600
2366650

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H64N2O4/c1-7-25-41(26-8-2)31-35(39(43)33-17-21-37(22-18-33)45-29-11-5)15-13-14-16-36(32-42(27-9-3)28-10-4)40(44)34-19-23-38(24-20-34)46-30-12-6/h17-24,35-36H,7-16,25-32H2,1-6H3
C40H64N2O4636.947159999997141000
2356815

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H64N2O4/c1-7-13-29-45-37-21-17-33(18-22-37)39(43)35(31-41(25-9-3)26-10-4)15-16-36(32-42(27-11-5)28-12-6)40(44)34-19-23-38(24-20-34)46-30-14-8-2/h17-24,35-36H,7-16,25-32H2,1-6H3
C40H64N2O4636.9471599999979700
2353653

0 of 2 defined stereocentres - 0/2 defined
InChI=1/C40H64N2O4/c1-7-13-17-29-45-37-25-21-33(22-26-37)39(43)35(31-41(9-3)10-4)19-15-16-20-36(32-42(11-5)12-6)40(44)34-23-27-38(28-24-34)46-30-18-14-8-2/h21-28,35-36H,7-20,29-32H2,1-6H3
C40H64N2O4636.9471599999975200
4276457
InChI=1/C40H64N2O4/c1-3-5-7-9-17-21-33-45-37-29-25-35(26-30-37)41-39(43)23-19-15-13-11-12-14-16-20-24-40(44)42-36-27-31-38(32-28-36)46-34-22-18-10-8-6-4-2/h25-32H,3-24,33-34H2,1-2H3,(H,41,43)(H,42,44)
C40H64N2O4636.9471599999974300
20720134
InChI=1/C40H64N2O4/c1-37(2,3)29-19-21-33(31(25-29)39(7,8)9)45-27-35(43)41-23-17-15-13-14-16-18-24-42-36(44)28-46-34-22-20-30(38(4,5)6)26-32(34)40(10,11)12/h19-22,25-26H,13-18,23-24,27-28H2,1-12H3,(H,41,43)(H,42,44)
C40H64N2O4636.94724200
25048382

9 of 10 defined stereocentres - 9/10 defined
InChI=1/C40H64N2O4/c1-26(24-41-21-22-43)28-11-17-40(25-44)19-18-38(5)29(35(28)40)8-10-33-37(4)15-13-34(36(2,3)32(37)12-16-39(33,38)6)42-20-14-27-7-9-30(45)31(46)23-27/h7,9,23,28-29,32-35,41-46H,1,8,10-22,24-25H2,2-6H3/t28-,29+,32-,33+,34?,35+,37-,38+,39+,40+/m0/s1
C40H64N2O4636.94722200
26381887

7 of 7 defined stereocentres - 7/7 defined
InChI=1/C40H64N2O4/c1-3-4-12-18-37(45)42-26-15-17-35(42)39(46)41-25-14-11-9-7-5-6-8-10-13-16-29-27-30-28-31(43)19-20-32(30)33-23-24-40(2)34(38(29)33)21-22-36(40)44/h19-20,28-29,33-36,38,43-44H,3-18,21-27H2,1-2H3,(H,41,46)/t29-,33-,34+,35-,36+,38-,40+/m1/s1
C40H64N2O4636.94722200
26544649

0 of 1 defined stereocentres - 0/1 defined
InChI=1/C40H64N2O4/c1-14-33(43)42-21-19-27(28-24-31(39(8,9)10)36(46)32(25-28)40(11,12)13)16-15-20-41-34(44)18-17-26-22-29(37(2,3)4)35(45)30(23-26)38(5,6)7/h22-25,27,45-46H,14-21H2,1-13H3,(H,41,44)(H,42,43)
C40H64N2O4636.947162200
8480273

10 of 12 defined stereocentres - 10/12 defined
InChI=1/C40H64N2O4/c1-25(2)26-14-19-40(24-45-34(43)28-10-8-22-41-28)21-20-38(6)27(33(26)40)12-13-31-37(5)17-16-32(46-35(44)29-11-9-23-42-29)36(3,4)30(37)15-18-39(31,38)7/h26-33,41-42H,1,8-24H2,2-7H3/t26-,27+,28?,29?,30-,31+,32-,33+,37-,38+,39+,40+/m0/s1
C40H64N2O4636.94722100
76803199

6 of 6 defined stereocentres - 6/6 defined
InChI=1/C40H64N2O4/c1-13-39(9)19-15-33(25-35(39)29(3)4)31(7)27-45-37(43)17-21-41(11)23-24-42(12)22-18-38(44)46-28-32(8)34-16-20-40(10,14-2)36(26-34)30(5)6/h13-14,33-36H,1-3,5,7-8,15-28H2,4,6,9-12H3/t33-,34-,35+,36+,39-,40-/m1/s1
C40H64N2O4636.94722200
101011607

Double-bond stereo
InChI=1/C40H64N2O4/c1-4-6-8-10-12-14-16-18-20-22-29-45-38-28-27-36(34-41-42-40(43)33-35-25-24-26-37(31-35)44-3)32-39(38)46-30-23-21-19-17-15-13-11-9-7-5-2/h24-28,31-32,34H,4-23,29-30,33H2,1-3H3,(H,42,43)/b41-34-
C40H64N2O4636.94721100
101960372

Double-bond stereo
InChI=1/C40H64N2O4/c1-5-7-9-11-13-15-17-19-21-23-30-45-38-29-28-35(33-41-42-40(43)36-26-25-27-37(44-4)34(36)3)32-39(38)46-31-24-22-20-18-16-14-12-10-8-6-2/h25-29,32-33H,5-24,30-31H2,1-4H3,(H,42,43)/b41-33-
C40H64N2O4636.94721100
103146210

Double-bond stereo
InChI=1/C40H64N2O4/c1-4-7-9-11-13-15-17-19-21-25-31-45-38-30-29-35(34-41-42-40(43)36-27-23-24-28-37(36)44-6-3)33-39(38)46-32-26-22-20-18-16-14-12-10-8-5-2/h23-24,27-30,33-34H,4-22,25-26,31-32H2,1-3H3,(H,42,43)/b41-34-
C40H64N2O4636.94721100
103148171

Double-bond stereo
InChI=1/C40H64N2O4/c1-4-7-9-11-13-15-17-19-21-23-30-45-38-29-28-35(34-41-42-40(43)36-26-25-27-37(33-36)44-6-3)32-39(38)46-31-24-22-20-18-16-14-12-10-8-5-2/h25-29,32-34H,4-24,30-31H2,1-3H3,(H,42,43)/b41-34-
C40H64N2O4636.94721100
103150103

Double-bond stereo
InChI=1/C40H64N2O4/c1-4-7-9-11-13-15-17-19-21-23-31-45-38-30-25-35(34-41-42-40(43)36-26-28-37(29-27-36)44-6-3)33-39(38)46-32-24-22-20-18-16-14-12-10-8-5-2/h25-30,33-34H,4-24,31-32H2,1-3H3,(H,42,43)/b41-34-
C40H64N2O4636.94721100
103902063

Double-bond stereo
InChI=1/C40H64N2O4/c1-4-6-8-10-12-14-16-18-20-24-30-44-38-29-28-36(33-41-42-40(43)34-46-37-27-23-22-26-35(37)3)32-39(38)45-31-25-21-19-17-15-13-11-9-7-5-2/h22-23,26-29,32-33H,4-21,24-25,30-31,34H2,1-3H3,(H,42,43)/b41-33-
C40H64N2O4636.94721100
129261214

Charge

Double-bond stereo
InChI=1/C38H62N2.2CH2O2/c1-3-7-11-15-19-23-31-39-33-26-30-38(36-39)28-22-18-14-10-6-2-4-8-12-16-20-24-32-40-34-25-29-37(35-40)27-21-17-13-9-5-1;2*2-1-3/h1,3,25-26,29-30,33-36H,2,4-24,27-28,31-32H2;2*1H,(H,2,3)/q+2;;/p-2/b3-1-;;
C40H64N2O4636.94721100
34017957

9 of 9 defined stereocentres - 9/9 defined
InChI=1/C40H64N2O4/c1-25(2)23-42(24-31(45)41-34(3,4)5)33(46)37(9)18-17-36(8)19-20-39(11)26(27(36)22-37)21-28(43)32-38(10)15-14-30(44)35(6,7)29(38)13-16-40(32,39)12/h21,27,29-30,32,44H,1,13-20,22-24H2,2-12H3,(H,41,45)/t27-,29-,30-,32+,36+,37-,38-,39+,40+/m0/s1
C40H64N2O4636.94721100
12

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