2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene hydrochloride

• ChemBase ID: 188511
• Molecular Formular: C20H29ClN2
• Molecular Mass: 332.91066
• Monoisotopic Mass: 332.20192662
• SMILES: c12C3(N(CC(CC3)CCC)CCCc2c2c([nH]1)cccc2)C.Cl
• Canonical SMILES: CCCC1CCC2(N(C1)CCCc1c2[nH]c2c1cccc2)C.Cl
• InChI: InChI=1S/C20H28N2.ClH/c1-3-7-15-11-12-20(2)19-17(9-6-13-22(20)14-15)16-8-4-5-10-18(16)21-19;/h4-5,8,10,15,21H,3,6-7,9,11-14H2,1-2H3;1H
• InChIKey: ANDWVENWSDSSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride
• IUPAC Traditional name: 2-methyl-5-propyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride

Database IDs

• PubChem SID: 164244421
• PubChem CID: 52993608

CALCULATED PROPERTIES

• Acid pKa: 16.45129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7514712
• LogD (pH = 7.4): 3.4128852
• Log P: 4.862683
• Molar Refractivity: 93.5993 cm^3
• Polarizability: 37.740047 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds