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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
Search Hits Limit:
Single/Multi-component
Isotopically Labeled
Additional Filters

Found 8 results

Search term: NSMUHPMZFPKNMZ (Found by InChIKey (skeleton match))
IDStructureMolecular FormulaMolecular Weight# of Data Sources# of References# of PubMed# of RSC
9767935

Charge

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1
C55H70MgN4O6907.47258900
16739843

Charge

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1/rC55H70MgN4O6/c1-12-38-36(9)45-27-42-35(8)40(23-24-48(62)66-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-42)50-51(55(64)65-11)54(63)49-37(10)46-28-43-39(13-2)41(30-61)44(57-43)29-47(38)59(45)56-60(46)53(49)50/h12,25,27-33,35,40,51H,1,13-24,26H2,2-11H3/b34-25+,42-27-,43-28-,44-29-,45-27-,46-28-,47-29-,52-50-/t32-,33-,35+,40+,51-/m1/s1
C55H70MgN4O6907.4725891733
10128151

Charge

Double-bond stereo

2 of 5 defined stereocentres - 2/5 defined
InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32?,33?,36-,40-,51?;/m0./s1
C55H70MgN4O6907.47254200
2631932

Charge

Double-bond stereo

0 of 5 defined stereocentres - 0/5 defined
InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1
C55H70MgN4O6907.47253300
2572273

Charge

Double-bond stereo

0 of 5 defined stereocentres - 0/5 defined
InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p+1
C55H72MgN4O6909.48731100
26333148

Charge

Double-bond stereo

5 of 5 defined stereocentres - 5/5 defined
InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51-;/m1./s1/rC55H70MgN4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(62)66-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52-50-51(55(64)65-11)54(63)49-37(10)44-28-46-39(13-2)41(30-61)47-29-45(38)57(42)56(58(46)47,59(43)52)60(44)53(49)50/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3/b34-25+/t32-,33-,36+,40+,51-/m1/s1
C55H70MgN4O6907.4725000000011100
34522320

Charge

Double-bond stereo

3 of 5 defined stereocentres - 3/5 defined
InChI=1/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32?,33?,36-,40-,51+;/m0./s1
C55H70MgN4O6907.47251100

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