disodium 5-amino-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3-[2-(4-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate

• ChemBase ID: 108580
• Molecular Formular: C34H22N8Na2O10S2
• Molecular Mass: 812.69562
• Monoisotopic Mass: 812.06956951
• SMILES: [Na+].[Na+].Nc1c2C(=O)/C(=N\Nc3ccc(cc3)c3ccc(N/N=C\4/C=CC(=O)C=C4)cc3)/C(=Cc2cc(c1/N=N/c1ccc(cc1)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: O=C1C=C/C(=N/Nc2ccc(cc2)c2ccc(cc2)N/N=C/2\C(=O)c3c(C=C2S(=O)(=O)[O-])cc(c(c3N)/N=N/c2ccc(cc2)[N+](=O)[O-])S(=O)(=O)[O-])/C=C1.[Na+].[Na+]
• InChI: InChI=1S/C34H24N8O10S2.2Na/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25;;/h1-18,36,39H,35H2,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2
• InChIKey: LQDBIEHCXRQVQI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-amino-6-[2-(4-nitrophenyl)diazen-1-yl]-4-oxo-3-[2-(4-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4-amino-3-[2-(4-nitrophenyl)diazen-1-yl]-5-oxo-6-[2-(4-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]phenyl}phenyl)hydrazin-1-ylidene]naphthalene-2,7-disulfonate
• Synonyms: DIANIL GREEN; DIAMINE GREEN B; PONTAMINE GREEN

Database IDs

• CAS Number: 4335-09-5
• PubChem SID: 162094396
• PubChem CID: 9570172

CALCULATED PROPERTIES

• Acid pKa: -2.9397993
• H Acceptors: 17
• H Donor: 3
• LogD (pH = 5.5): 3.3558025
• LogD (pH = 7.4): 2.7200797
• Log P: 4.6488695
• Molar Refractivity: 205.0796 cm^3
• Polarizability: 74.38004 Å^3
• Polar Surface Area: 293.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217497

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209093

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05207932

MP Biomedicals Rare Chemical collection