(3E)-3-({4-[(E)-{4-[(E)-(2,4-Diamino-5-Methylphenyl)Diazenyl]-3-Methyl-2-Sulfophenyl}Diazenyl]Phenyl}Hydrazono)-6-Oxo-1,4-Cyclohexadiene-1-Carboxylic Acid
[CAS# 6330-91-2]

Identification

• Name: (3E)-3-({4-[(E)-{4-[(E)-(2,4-Diamino-5-Methylphenyl)Diazenyl]-3-Methyl-2-Sulfophenyl}Diazenyl]Phenyl}Hydrazono)-6-Oxo-1,4-Cyclohexadiene-1-Carboxylic Acid
• Synonyms: NSC45611
• Molecular Formula: C₂₇H₂₄N₈O₆S
• Molecular Weight: 588.59
• CAS Registry Number: 6330-91-2
• SMILES: O=C(O)\C4=CC(=N/Nc3ccc(/N=N/c2ccc(/N=N/c1cc(c(N)cc1N)C)c(c2S(=O)(=O)O)C)cc3)/C=C\C4=O
• InChI: 1S/C27H24N8O6S/c1-14-11-24(21(29)13-20(14)28)35-33-22-8-9-23(26(15(22)2)42(39,40)41)34-31-17-5-3-16(4-6-17)30-32-18-7-10-25(36)19(12-18)27(37)38/h3-13,30H,28-29H2,1-2H3,(H,37,38)(H,39,40,41)/b32-18+,34-31+,35-33+
• InChIKey: OSALKUPQKIIGKN-CVTAGIMDSA-N

Properties

• Density: 1.542g/cm³ (Cal.)