sodium 2-{[(1Z)-3-{[(carboxymethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene](3-{[(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)methyl}benzene-1-sulfonate

• ChemBase ID: 108600
• Molecular Formular: C33H39N2NaO9S
• Molecular Mass: 662.72553
• Monoisotopic Mass: 662.22739612
• SMILES: [Na+].CC(C)C1=C/C(=C(\c2c(C)c(CNCC(=O)O)c(O)c(c2)C(C)C)/c2c(cccc2)S(=O)(=O)[O-])/C(=C(CNCC(=O)O)C1=O)C
• Canonical SMILES: OC(=O)CNCC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C(C)C)c(c(c2C)CNCC(=O)O)O)/C=C(C1=O)C(C)C.[Na+]
• InChI: InChI=1S/C33H40N2O9S.Na/c1-17(2)22-11-24(19(5)26(32(22)40)13-34-15-29(36)37)31(21-9-7-8-10-28(21)45(42,43)44)25-12-23(18(3)4)33(41)27(20(25)6)14-35-16-30(38)39;/h7-12,17-18,34-35,40H,13-16H2,1-6H3,(H,36,37)(H,38,39)(H,42,43,44);/q;+1/p-1/b31-25+
• InChIKey: HXVXNTQOILFZHN-YRFGZABDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-{[(1Z)-3-{[(carboxymethyl)amino]methyl}-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene](3-{[(carboxymethyl)amino]methyl}-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl)methyl}benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-isopropyl-2-methylphenyl)[(1Z)-3-{[(carboxymethyl)amino]methyl}-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• Synonyms: GLYCINE THYMOL BLUE

Database IDs

• PubChem SID: 162106202
• PubChem CID: 24212113

CALCULATED PROPERTIES

• Acid pKa: -1.4828618
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -2.8983645
• LogD (pH = 7.4): -2.9520972
• Log P: -1.128886
• Molar Refractivity: 180.5648 cm^3
• Polarizability: 66.32955 Å^3
• Polar Surface Area: 193.16 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05208019

MP Biomedicals Rare Chemical collection