sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate

• ChemBase ID: 128449
• Molecular Formular: C12H10N5NaO6S
• Molecular Mass: 375.29247
• Monoisotopic Mass: 375.02494835
• SMILES: [Na+].O=C1C=CC(=C/C/1=N\Nc1cc(c(N)cc1N)S(=O)(=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C1C=CC(=C/C/1=N\Nc1cc(c(cc1N)N)S(=O)(=O)[O-])[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C12H11N5O6S.Na/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18;/h1-5,15H,13-14H2,(H,21,22,23);/q;+1/p-1
• InChIKey: CKWUOVPZRGZTSZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate
• IUPAC Systematic name: Sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzenesulfonate
• Synonyms: Chrome Brown RH; Sodium 2,4-diamino-5-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)hydrazin-1-yl]benzenesulfonate; Mordant Brown 33

Database IDs

• PubChem SID: 162222756
• PubChem CID: 24186234; 9575826
• Chemspider ID: 7850278
• Wikipedia Title: Mordant_Brown_33

CALCULATED PROPERTIES

• Acid pKa: -4.7914596
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -1.8312968
• LogD (pH = 7.4): -2.0689487
• Log P: 0.010811031
• Molar Refractivity: 88.0369 cm^3
• Polarizability: 31.053684 Å^3
• Polar Surface Area: 196.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true