4-methylanilinium 1-(1H-indol-3-yl)-2-nitroethane-1-sulfonate

• ChemBase ID: 121613
• Molecular Formular: C17H18N3O5S
• Molecular Mass: 376.40692
• Monoisotopic Mass: 376.09671669
• SMILES: S(=O)(=O)(C(c1c[nH]c2c1cccc2)C[N+](=O)[O-])[O-].[NH2+]c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[NH2+].[O-][N+](=O)CC(S(=O)(=O)[O-])c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O5S.C7H9N/c13-12(14)6-10(18(15,16)17)8-5-11-9-4-2-1-3-7(8)9;1-6-2-4-7(8)5-3-6/h1-5,10-11H,6H2,(H,15,16,17);2-5H,8H2,1H3
• InChIKey: HHDHBNVXYBYSEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylanilinium 1-(1H-indol-3-yl)-2-nitroethane-1-sulfonate
• IUPAC Traditional name: 4-methylanilinium 1-(1H-indol-3-yl)-2-nitroethanesulfonate
• Synonyms: 4-methylbenzenaminium 1-(1H-indol-3-yl)-2-nitroethanesulfonate

Database IDs

• PubChem SID: 162215966
• PubChem CID: 44660836

CALCULATED PROPERTIES

• Acid pKa: -1.1187817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.309675
• LogD (pH = 7.4): -1.7050669
• Log P: 1.0750167
• Molar Refractivity: 61.6453 cm^3
• Polarizability: 25.692442 Å^3
• Polar Surface Area: 118.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: p_Toluidine salt