12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,4,9(16),10,12,14-hexaene hydrochloride

• ChemBase ID: 181851
• Molecular Formular: C20H23ClN2
• Molecular Mass: 326.86302
• Monoisotopic Mass: 326.15497643
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCc3ncc2.Cl
• Canonical SMILES: C1CCC(CC1)c1ccc2c(c1)c1CCCc3c1n2ccn3.Cl
• InChI: InChI=1S/C20H22N2.ClH/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;/h9-14H,1-8H2;1H
• InChIKey: SEXKVUZLOLRHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-2,4,9(16),10,12,14-hexaene hydrochloride
• IUPAC Traditional name: 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-2,4,9(16),10,12,14-hexaene hydrochloride

Database IDs

• PubChem SID: 164237761
• PubChem CID: 52993216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.406741
• LogD (pH = 7.4): 4.4075456
• Log P: 4.407556
• Molar Refractivity: 90.9605 cm^3
• Polarizability: 36.46379 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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