(S,1S)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium

• ChemBase ID: 3615
• Molecular Formular: C14H26N+
• Molecular Mass: 208.36294
• Monoisotopic Mass: 208.20652484
• SMILES: C[N@@H+](CCC=C(C)C)[C@H]1CCC(=CC1)C
• Canonical SMILES: CC(=CCC[N@@H+]([C@H]1CCC(=CC1)C)C)C
• InChI: InChI=1S/C14H25N/c1-12(2)6-5-11-15(4)14-9-7-13(3)8-10-14/h6-7,14H,5,8-11H2,1-4H3/p+1/t14-/m1/s1
• InChIKey: GGPFTSMJRHEOJG-CQSZACIVSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (S,1S)-N,4-dimethyl-N-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-aminium
• IUPAC Traditional name: R-azabisabolene
• Synonyms: (4r)-7-azabisabolene; R-azabisabolene

Database IDs

• PubChem SID: 46509037; 160967053
• PubChem CID: 5289266

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 0.029807078
• LogD (pH = 7.4): 0.48574343
• Log P: 3.520787
• Molar Refractivity: 81.291 cm^3
• Polarizability: 26.83406 Å^3
• Polar Surface Area: 4.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.38
• LOG S: -5.03
• Solubility (Water): 2.28e-03 g/l

DETAILS

DrugBank - DB03985

Drug information: experimental