1,2,3,3-tetramethyl-3H-benzo[g]indol-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 255107
• Molecular Formular: C23H25NO3S
• Molecular Mass: 395.5145
• Monoisotopic Mass: 395.15551467
• SMILES: [N+]1(=C(C(c2c1c1c(cc2)cccc1)(C)C)C)C.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: C[N+]1=C(C)C(c2c1c1ccccc1cc2)(C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C16H18N.C7H8O3S/c1-11-16(2,3)14-10-9-12-7-5-6-8-13(12)15(14)17(11)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: DSWRUXUPGIRLBE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,3-tetramethyl-3H-benzo[g]indol-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,2,3,3-tetramethylbenzo[g]indol-1-ium tosylate
• Synonyms: 1,2,3,3-tetramethyl-3H-benzo[g]indolium 4-methylbenzenesulfonate

Database IDs

• MDL Number: MFCD09971430
• PubChem SID: 164311017
• PubChem CID: 43810539

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.75836444
• LogD (pH = 7.4): 0.75836444
• Log P: 0.75836444
• Molar Refractivity: 83.2274 cm^3
• Polarizability: 29.29272 Å^3
• Polar Surface Area: 3.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%