4-amino-N,N,N-trimethylanilinium hydrochloride iodide

• ChemBase ID: 106758
• Molecular Formular: C9H16ClIN2
• Molecular Mass: 314.59421
• Monoisotopic Mass: 314.0046742
• SMILES: Cl.[I-].C[N+](C)(C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)[N+](C)(C)C.Cl.[I-]
• InChI: InChI=1S/C9H15N2.ClH.HI/c1-11(2,3)9-6-4-8(10)5-7-9;;/h4-7H,10H2,1-3H3;2*1H/q+1;;/p-1
• InChIKey: YLPUMVFEVOSYNP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,N,N-trimethylanilinium hydrochloride iodide
• IUPAC Traditional name: 4-amino-N,N,N-trimethylanilinium hydrochloride iodide
• Synonyms: (4-AMINOPHENYL)TRIMETHYLAMMONIUM IODIDE HYDROCHLORIDE

Database IDs

• CAS Number: 62654-12-0
• PubChem SID: 162088785
• PubChem CID: 112908

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.800164
• LogD (pH = 7.4): -2.7960289
• Log P: -2.795976
• Molar Refractivity: 60.3797 cm^3
• Polarizability: 18.447779 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201325

MP Biomedicals Rare Chemical collection