magnesium(2+) ion bis(4-({4-[benzyl(methyl)amino]phenyl}({4-[benzyl(methyl)iminiumyl]cyclohexa-2,5-dien-1-ylidene})methyl)-6-hydroxybenzene-1,3-disulfonate)

• ChemBase ID: 109182
• Molecular Formular: C70H62MgN4O14S4
• Molecular Mass: 1335.82468
• Monoisotopic Mass: 1334.29957838
• SMILES: [Mg+2].CN(Cc1ccccc1)c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\C)/Cc2ccccc2)/C=C1)/c1cc(O)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-].CN(Cc1ccccc1)c1ccc(cc1)/C(=C\1/C=C/C(=[N+](\C)/Cc2ccccc2)/C=C1)/c1cc(O)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: C/[N+](=C\1/C=C/C(=C(/c2cc(O)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])\c2ccc(cc2)N(Cc2ccccc2)C)/C=C1)/Cc1ccccc1.C/[N+](=C\1/C=C/C(=C(/c2cc(O)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])\c2ccc(cc2)N(Cc2ccccc2)C)/C=C1)/Cc1ccccc1.[Mg+2]
• InChI: InChI=1S/2C35H32N2O7S2.Mg/c2*1-36(23-25-9-5-3-6-10-25)29-17-13-27(14-18-29)35(31-21-32(38)34(46(42,43)44)22-33(31)45(39,40)41)28-15-19-30(20-16-28)37(2)24-26-11-7-4-8-12-26;/h2*3-22H,23-24H2,1-2H3,(H2-,38,39,40,41,42,43,44);/q;;+2/p-2
• InChIKey: ALYWHUSOSHIPPV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: magnesium(2+) ion bis(4-({4-[benzyl(methyl)amino]phenyl}({4-[benzyl(methyl)iminiumyl]cyclohexa-2,5-dien-1-ylidene})methyl)-6-hydroxybenzene-1,3-disulfonate)
• IUPAC Traditional name: magnesium(2+) bis(4-({4-[benzyl(methyl)amino]phenyl}({4-[benzyl(methyl)iminio]cyclohexa-2,5-dien-1-ylidene})methyl)-6-hydroxybenzene-1,3-disulfonate)
• Synonyms: AZUR GREEN

Database IDs

• PubChem SID: 162106250
• PubChem CID: 44135773

CALCULATED PROPERTIES

• Acid pKa: -2.6119196
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.160159
• LogD (pH = 7.4): 3.0926664
• Log P: 4.418281
• Molar Refractivity: 201.783 cm^3
• Polarizability: 69.69334 Å^3
• Polar Surface Area: 140.88 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210133

MP Biomedicals Rare Chemical collection