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

• ChemBase ID: 184980
• Molecular Formular: C22H33ClN2
• Molecular Mass: 360.96382
• Monoisotopic Mass: 360.23322675
• SMILES: c12[nH]c3c(c1CCN=C2CCCCCCCCCCC)cccc3.Cl
• Canonical SMILES: CCCCCCCCCCCC1=NCCc2c1[nH]c1c2cccc1.Cl
• InChI: InChI=1S/C22H32N2.ClH/c1-2-3-4-5-6-7-8-9-10-15-21-22-19(16-17-23-21)18-13-11-12-14-20(18)24-22;/h11-14,24H,2-10,15-17H2,1H3;1H
• InChIKey: NAGHOLDECSCBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240890
• PubChem CID: 44666999

CALCULATED PROPERTIES

• Acid pKa: 15.009902
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.1841936
• LogD (pH = 7.4): 6.424727
• Log P: 6.5275364
• Molar Refractivity: 103.7241 cm^3
• Polarizability: 41.354115 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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