QV6

3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid

Created:2011-03-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count0
Bond Count75
Aromatic Bond Count24
2D diagram of QV6

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Chemical Component Summary

Name3-({4-[(2,4-dimethyl-5-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)-2,4,6-trimethylbenzenesulfonic acid
Systematic Name (OpenEye OEToolkits)3-[[4-[(2,4-dimethyl-5-sulfo-phenyl)amino]-9,10-dioxo-anthracen-1-yl]amino]-2,4,6-trimethyl-benzenesulfonic acid
FormulaC31 H28 N2 O8 S2
Molecular Weight620.693
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)c1cc(c(cc1C)C)Nc4c3C(=O)c2ccccc2C(=O)c3c(cc4)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C
SMILESCACTVS3.370Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.0Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(=O)(=O)O)C
Canonical SMILESCACTVS3.370 Cc1cc(C)c(cc1Nc2ccc(Nc3c(C)cc(C)c(c3C)[S](O)(=O)=O)c4C(=O)c5ccccc5C(=O)c24)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cc(c(cc1Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5c(cc(c(c5C)S(=O)(=O)O)C)C)S(=O)(=O)O)C
InChIInChI1.03 InChI=1S/C31H28N2O8S2/c1-15-12-16(2)25(42(36,37)38)14-24(15)32-22-10-11-23(27-26(22)29(34)20-8-6-7-9-21(20)30(27)35)33-28-17(3)13-18(4)31(19(28)5)43(39,40)41/h6-14,32-33H,1-5H3,(H,36,37,38)(H,39,40,41)
InChIKeyInChI1.03 WWMZMGAHGSMSEO-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 53245704