1-nonyl-3H,4H,9H-pyrido[3,4-b]indole hydrochloride

• ChemBase ID: 182788
• Molecular Formular: C20H29ClN2
• Molecular Mass: 332.91066
• Monoisotopic Mass: 332.20192662
• SMILES: c12[nH]c3c(c1CCN=C2CCCCCCCCC)cccc3.Cl
• Canonical SMILES: CCCCCCCCCC1=NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C20H28N2.ClH/c1-2-3-4-5-6-7-8-13-19-20-17(14-15-21-19)16-11-9-10-12-18(16)22-20;/h9-12,22H,2-8,13-15H2,1H3;1H
• InChIKey: LOMBYZSJBRPBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nonyl-3H,4H,9H-pyrido[3,4-b]indole hydrochloride
• IUPAC Traditional name: 1-nonyl-3H,4H,9H-pyrido[3,4-b]indole hydrochloride

Database IDs

• PubChem SID: 164238698
• PubChem CID: 52993272

CALCULATED PROPERTIES

• Molar Refractivity: 94.5221 cm^3
• Polarizability: 37.660072 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 15.009902
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2950563
• LogD (pH = 7.4): 5.5355897
• Log P: 5.638399

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds