5-amino-1,2,3,3-tetramethyl-3H-indol-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 229889
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: [N+]1(=C(C(c2c1ccc(c2)N)(C)C)C)C.S(=O)(=O)(c1ccc(cc1)C)[O-]
• Canonical SMILES: Nc1ccc2c(c1)C(C)(C)C(=[N+]2C)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C12H17N2.C7H8O3S/c1-8-12(2,3)10-7-9(13)5-6-11(10)14(8)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-7H,13H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: ZZYWOGMXNMOJFL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-1,2,3,3-tetramethyl-3H-indol-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 5-amino-1,2,3,3-tetramethylindol-1-ium tosylate
• Synonyms: Toluene-4-sulfonate5-amino-1,2,3,3-tetramethyl-3H-indolium;

Database IDs

• MDL Number: MFCD06654910
• PubChem SID: 164285799
• PubChem CID: 16226673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0606196
• LogD (pH = 7.4): -1.0600456
• Log P: -1.0600382
• Molar Refractivity: 71.4776 cm^3
• Polarizability: 22.779879 Å^3
• Polar Surface Area: 29.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%