sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}naphthalene-2,7-disulfonate

• ChemBase ID: 109354
• Molecular Formular: C31H33N2NaO6S2
• Molecular Mass: 616.72329
• Monoisotopic Mass: 616.16777307
• SMILES: [Na+].CCN(CC)c1ccc(cc1)/C(=C\1/C=CC(=[N+](CC)CC)C=C1)/c1cc(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: CC[N+](=C1C=C/C(=C(\c2cc(cc3c2ccc(c3)S(=O)(=O)[O-])S(=O)(=O)[O-])/c2ccc(cc2)N(CC)CC)/C=C1)CC.[Na+]
• InChI: InChI=1S/C31H34N2O6S2.Na/c1-5-32(6-2)25-13-9-22(10-14-25)31(23-11-15-26(16-12-23)33(7-3)8-4)30-21-28(41(37,38)39)20-24-19-27(40(34,35)36)17-18-29(24)30;/h9-21H,5-8H2,1-4H3,(H-,34,35,36,37,38,39);/q;+1/p-1
• InChIKey: UWGCNDBLFSEBDW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{[4-(diethylamino)phenyl][4-(diethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}naphthalene-2,7-disulfonate
• IUPAC Traditional name: potassium 4-{[4-(diethylamino)phenyl][4-(diethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}naphthalene-2,7-disulfonate
• Synonyms: ERIO GREEN

Database IDs

• CAS Number: 1325-44-6
• PubChem SID: 162094775
• PubChem CID: 160685

CALCULATED PROPERTIES

• Acid pKa: -2.3332849
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6876607
• LogD (pH = 7.4): 1.7846104
• Log P: 3.0346255
• Molar Refractivity: 186.0215 cm^3
• Polarizability: 64.77436 Å^3
• Polar Surface Area: 120.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false