5-(2-butylphenyl)nonan-5-aminium chloride

• ChemBase ID: 107184
• Molecular Formular: C19H34ClN
• Molecular Mass: 311.93296
• Monoisotopic Mass: 311.23797777
• SMILES: [Cl-].CCCCc1ccccc1C([NH3+])(CCCC)CCCC
• Canonical SMILES: CCCCc1ccccc1C(CCCC)(CCCC)[NH3+].[Cl-]
• InChI: InChI=1S/C19H33N.ClH/c1-4-7-12-17-13-10-11-14-18(17)19(20,15-8-5-2)16-9-6-3;/h10-11,13-14H,4-9,12,15-16,20H2,1-3H3;1H
• InChIKey: XTMLGPMYHYTHRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-butylphenyl)nonan-5-aminium chloride
• IUPAC Traditional name: 5-(2-butylphenyl)nonan-5-aminium chloride
• Synonyms: TRI-n-BUTYLBENZYL AMMONIUM CHLORIDE

Database IDs

• PubChem SID: 162105735
• PubChem CID: 21584908

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.4466193
• LogD (pH = 7.4): 3.9689832
• Log P: 6.466613
• Molar Refractivity: 101.1774 cm^3
• Polarizability: 35.743465 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05202857

MP Biomedicals Rare Chemical collection