sodium 5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxy-4-sulfonatonaphthalene-2-carboxylate

• ChemBase ID: 108314
• Molecular Formular: C28H25N2NaO6S
• Molecular Mass: 540.56267
• Monoisotopic Mass: 540.13310181
• SMILES: [Na+].CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1c2c(ccc1O)cc(cc2S(=O)(=O)[O-])C(=O)[O-]
• Canonical SMILES: CN(c1ccc(cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c(O)ccc2c1c(cc(c2)C(=O)[O-])S(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C28H26N2O6S.Na/c1-29(2)21-10-5-17(6-11-21)25(18-7-12-22(13-8-18)30(3)4)27-23(31)14-9-19-15-20(28(32)33)16-24(26(19)27)37(34,35)36;/h5-16H,1-4H3,(H2,32,33,34,35,36);/q;+1/p-1
• InChIKey: MFINWPHYKDSVDV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxy-4-sulfonatonaphthalene-2-carboxylate
• IUPAC Traditional name: potassium 5-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}-6-hydroxy-4-sulfonatonaphthalene-2-carboxylate
• Synonyms: CYANOL GREEN

Database IDs

• PubChem SID: 162105746
• PubChem CID: 44135803

CALCULATED PROPERTIES

• Acid pKa: -1.8377525
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.131685
• LogD (pH = 7.4): -0.47248468
• Log P: -0.08486553
• Molar Refractivity: 177.6005 cm^3
• Polarizability: 55.771324 Å^3
• Polar Surface Area: 123.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05206891

MP Biomedicals Rare Chemical collection