2NG

4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid

Created:2013-12-10
Last modified:  2014-10-15

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count62
Aromatic Bond Count23
2D diagram of 2NG

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Chemical Component Summary

Name4-({4-methyl-3-[(3-nitrobenzoyl)amino]benzoyl}amino)naphthalene-1,5-disulfonic acid
Systematic Name (OpenEye OEToolkits)4-[[4-methyl-3-[(3-nitrophenyl)carbonylamino]phenyl]carbonylamino]naphthalene-1,5-disulfonic acid
FormulaC25 H19 N3 O10 S2
Molecular Weight585.562
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01[O-][N+](=O)c1cccc(c1)C(=O)Nc2c(ccc(c2)C(=O)Nc3ccc(c4cccc(c34)S(=O)(=O)O)S(=O)(=O)O)C
SMILESCACTVS3.385Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.6Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O
Canonical SMILESCACTVS3.385 Cc1ccc(cc1NC(=O)c2cccc(c2)[N+]([O-])=O)C(=O)Nc3ccc(c4cccc(c34)[S](O)(=O)=O)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 Cc1ccc(cc1NC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)Nc3ccc(c4c3c(ccc4)S(=O)(=O)O)S(=O)(=O)O
InChIInChI1.03 InChI=1S/C25H19N3O10S2/c1-14-8-9-16(13-20(14)27-24(29)15-4-2-5-17(12-15)28(31)32)25(30)26-19-10-11-21(39(33,34)35)18-6-3-7-22(23(18)19)40(36,37)38/h2-13H,1H3,(H,26,30)(H,27,29)(H,33,34,35)(H,36,37,38)
InChIKeyInChI1.03 HRJXRQKWGJTVEE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 78673842