4-(4-methylphenyl)hepta-1,6-dien-4-aminium chloride

• ChemBase ID: 23554
• Molecular Formular: C14H20ClN
• Molecular Mass: 237.7683
• Monoisotopic Mass: 237.12842733
• SMILES: C([NH3+])(c1ccc(cc1)C)(CC=C)CC=C.[Cl-]
• Canonical SMILES: C=CCC(c1ccc(cc1)C)(CC=C)[NH3+].[Cl-]
• InChI: InChI=1S/C14H19N.ClH/c1-4-10-14(15,11-5-2)13-8-6-12(3)7-9-13;/h4-9H,1-2,10-11,15H2,3H3;1H
• InChIKey: ZPKUITKZVIHSPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)hepta-1,6-dien-4-aminium chloride
• IUPAC Traditional name: 4-(4-methylphenyl)hepta-1,6-dien-4-aminium chloride
• Synonyms: 4-(4-Methylphenyl)hepta-1,6-dien-4-aminium chloride

Database IDs

• MDL Number: MFCD03198924
• PubChem SID: 160986861
• PubChem CID: 24206460

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.61729306
• LogD (pH = 7.4): 1.1723037
• Log P: 3.6357934
• Molar Refractivity: 78.2606 cm^3
• Polarizability: 26.04994 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false