4-{bis[2-hydroxy-3-methyl-6-(propan-2-yl)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate

• ChemBase ID: 111347
• Molecular Formular: C29H37NO6S
• Molecular Mass: 527.67218
• Monoisotopic Mass: 527.23415891
• SMILES: OS(=O)(=O)[O-].CC(C)c1c(c(O)c(C)cc1)/C(=C\1/C=CC(=[N+](C)C)C=C1)/c1c(ccc(C)c1O)C(C)C
• Canonical SMILES: [O-]S(=O)(=O)O.C[N+](=C1C=C/C(=C(\c2c(ccc(c2O)C)C(C)C)/c2c(ccc(c2O)C)C(C)C)/C=C1)C
• InChI: InChI=1S/C29H35NO2.H2O4S/c1-17(2)23-15-9-19(5)28(31)26(23)25(21-11-13-22(14-12-21)30(7)8)27-24(18(3)4)16-10-20(6)29(27)32;1-5(2,3)4/h9-18H,1-8H3,(H,31,32);(H2,1,2,3,4)
• InChIKey: XDLUYXXFTDRUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[2-hydroxy-3-methyl-6-(propan-2-yl)phenyl]methylidene}-N,N-dimethylcyclohexa-2,5-dien-1-iminium hydrogen sulfate
• IUPAC Traditional name: 4-[bis(2-hydroxy-6-isopropyl-3-methylphenyl)methylidene]-N,N-dimethylcyclohexa-2,5-dien-1-iminium hydrogensulfate
• Synonyms: THYMOL VIOLET

Database IDs

• CAS Number: 7512-38-1
• PubChem SID: 162097081
• PubChem CID: 24200777

CALCULATED PROPERTIES

• Acid pKa: 9.163211
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0999017
• LogD (pH = 7.4): 4.559984
• Log P: 4.089154
• Molar Refractivity: 159.5725 cm^3
• Polarizability: 51.820576 Å^3
• Polar Surface Area: 43.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05218744

MP Biomedicals Rare Chemical collection