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

• ChemBase ID: 183759
• Molecular Formular: C20H25ClN2
• Molecular Mass: 328.8789
• Monoisotopic Mass: 328.17062649
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCC3=NCC2.Cl
• Canonical SMILES: C1CCC(CC1)c1ccc2c(c1)c1CCCC3=NCCn2c13.Cl
• InChI: InChI=1S/C20H24N2.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;/h9-10,13-14H,1-8,11-12H2;1H
• InChIKey: STGKOSKYRCCDBM-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-4,9(16),10,12,14-pentaene hydrochloride
• IUPAC Traditional name: 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-4,9(16),10,12,14-pentaene hydrochloride

Database IDs

• PubChem SID: 164239669
• PubChem CID: 2829433

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9015188
• LogD (pH = 7.4): 4.6750717
• Log P: 4.703366
• Molar Refractivity: 91.3638 cm^3
• Polarizability: 36.00105 Å^3
• Polar Surface Area: 17.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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