disodium 4-amino-3-[2-(2,5-dichlorophenyl)diazen-1-yl]-5-hydroxy-6-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase ID: 108412
• Molecular Formular: C26H15Cl2N5Na2O7S2
• Molecular Mass: 690.44214
• Monoisotopic Mass: 688.95853377
• SMILES: [Na+].[Na+].Nc1c(/N=N/c2cc(Cl)ccc2Cl)c(cc2c1c(O)c(/N=N/c1cccc3c1cccc3)c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)/N=N/c1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)/N=N/c1cccc2c1cccc2)S(=O)(=O)[O-])Cl.[Na+].[Na+]
• InChI: InChI=1S/C26H17Cl2N5O7S2.2Na/c27-15-8-9-17(28)19(12-15)31-32-24-20(41(35,36)37)10-14-11-21(42(38,39)40)25(26(34)22(14)23(24)29)33-30-18-7-3-5-13-4-1-2-6-16(13)18;;/h1-12,34H,29H2,(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
• InChIKey: BYWVACHIPYZWAP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-amino-3-[2-(2,5-dichlorophenyl)diazen-1-yl]-5-hydroxy-6-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4-amino-3-[2-(2,5-dichlorophenyl)diazen-1-yl]-5-hydroxy-6-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: BENZYL GREEN

Database IDs

• CAS Number: 5850-34-0
• PubChem SID: 162094377
• PubChem CID: 9575859

CALCULATED PROPERTIES

• Acid pKa: -3.236243
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 2.4485998
• LogD (pH = 7.4): 2.4483624
• Log P: 2.9734042
• Molar Refractivity: 162.8889 cm^3
• Polarizability: 62.390457 Å^3
• Polar Surface Area: 210.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207270

MP Biomedicals Rare Chemical collection