sodium 2-({4-[(4-amino-3-methylphenyl)({4-[(1-sulfonaphthalen-2-yl)amino]phenyl})methylidene]cyclohexa-2,5-dien-1-ylidene}amino)naphthalene-1-sulfonate

• ChemBase ID: 109438
• Molecular Formular: C40H30N3NaO6S2
• Molecular Mass: 735.80247
• Monoisotopic Mass: 735.14737198
• SMILES: [Na+].Cc1cc(ccc1N)/C(=C\1/C=C/C(=N\c2ccc3ccccc3c2S(=O)(=O)[O-])/C=C1)/c1ccc(Nc2ccc3ccccc3c2S(=O)(=O)O)cc1
• Canonical SMILES: OS(=O)(=O)c1c(ccc2c1cccc2)Nc1ccc(cc1)/C(=C\1/C=C/C(=N/c2ccc3c(c2S(=O)(=O)[O-])cccc3)/C=C1)/c1ccc(c(c1)C)N.[Na+]
• InChI: InChI=1S/C40H31N3O6S2.Na/c1-25-24-30(14-21-35(25)41)38(28-10-17-31(18-11-28)42-36-22-15-26-6-2-4-8-33(26)39(36)50(44,45)46)29-12-19-32(20-13-29)43-37-23-16-27-7-3-5-9-34(27)40(37)51(47,48)49;/h2-24,42H,41H2,1H3,(H,44,45,46)(H,47,48,49);/q;+1/p-1/b38-29-,43-32+
• InChIKey: PCHTYMJTDHYWBP-GXYNRHFFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-({4-[(4-amino-3-methylphenyl)({4-[(1-sulfonaphthalen-2-yl)amino]phenyl})methylidene]cyclohexa-2,5-dien-1-ylidene}amino)naphthalene-1-sulfonate
• IUPAC Traditional name: potassium 2-({4-[(4-amino-3-methylphenyl)({4-[(1-sulfonaphthalen-2-yl)amino]phenyl})methylidene]cyclohexa-2,5-dien-1-ylidene}amino)naphthalene-1-sulfonate
• Synonyms: PYRROLE BLUE; BRILLIANT DIANIL GREEN G

Database IDs

• CAS Number: 1324-86-3
• PubChem SID: 162094823
• PubChem CID: 23673633

CALCULATED PROPERTIES

• Acid pKa: -2.703696
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 6.4216156
• LogD (pH = 7.4): 5.455928
• Log P: 8.003998
• Molar Refractivity: 214.0784 cm^3
• Polarizability: 79.446754 Å^3
• Polar Surface Area: 161.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215352

MP Biomedicals Rare Chemical collection