disodium 3-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}naphthalene-1,4,6-trisulfonate

• ChemBase ID: 110019
• Molecular Formular: C27H24N2Na2O9S3
• Molecular Mass: 662.662
• Monoisotopic Mass: 662.04393192
• SMILES: [Na+].[Na+].CN(C)c1ccc(cc1)/C(=C/1\C=CC(=[N+](C)C)C=C1)/c1c(c2c(ccc(c2)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: C[N+](=C1C=C/C(=C(/c2cc(c3c(c2S(=O)(=O)[O-])cc(cc3)S(=O)(=O)[O-])S(=O)(=O)[O-])\c2ccc(cc2)N(C)C)/C=C1)C.[Na+].[Na+]
• InChI: InChI=1S/C27H26N2O9S3.2Na/c1-28(2)19-9-5-17(6-10-19)26(18-7-11-20(12-8-18)29(3)4)24-16-25(40(33,34)35)22-14-13-21(39(30,31)32)15-23(22)27(24)41(36,37)38;;/h5-16H,1-4H3,(H2-,30,31,32,33,34,35,36,37,38);;/q;2*+1/p-2
• InChIKey: ATSBNVRSTIHLLD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-{[4-(dimethylamino)phenyl][4-(dimethyliminiumyl)cyclohexa-2,5-dien-1-ylidene]methyl}naphthalene-1,4,6-trisulfonate
• IUPAC Traditional name: dipotassium 3-{[4-(dimethylamino)phenyl][4-(dimethyliminio)cyclohexa-2,5-dien-1-ylidene]methyl}naphthalene-1,4,6-trisulfonate
• Synonyms: ALKALI GREEN

Database IDs

• CAS Number: 6362-41-0
• PubChem SID: 162095708
• PubChem CID: 25113211

CALCULATED PROPERTIES

• Acid pKa: -2.7747796
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -2.459567
• LogD (pH = 7.4): -2.8987713
• Log P: -0.7674933
• Molar Refractivity: 176.5279 cm^3
• Polarizability: 61.964565 Å^3
• Polar Surface Area: 177.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213399

MP Biomedicals Rare Chemical collection