12-cyclohexyl-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene hydrochloride

• ChemBase ID: 190227
• Molecular Formular: C20H26ClN3
• Molecular Mass: 343.89354
• Monoisotopic Mass: 343.18152553
• SMILES: c12n3c4c(c1CCN=C2N(CC3)C)cc(cc4)C1CCCCC1.Cl
• Canonical SMILES: CN1CCn2c3C1=NCCc3c1c2ccc(c1)C1CCCCC1.Cl
• InChI: InChI=1S/C20H25N3.ClH/c1-22-11-12-23-18-8-7-15(14-5-3-2-4-6-14)13-17(18)16-9-10-21-20(22)19(16)23;/h7-8,13-14H,2-6,9-12H2,1H3;1H
• InChIKey: ZYJPEFQHWOQFRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-cyclohexyl-4-methyl-1,4,6-triazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-5,9(16),10,12,14-pentaene hydrochloride
• IUPAC Traditional name: 12-cyclohexyl-4-methyl-1,4,6-triazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-5,9(16),10,12,14-pentaene hydrochloride

Database IDs

• PubChem SID: 164246137
• PubChem CID: 2882220

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5089314
• LogD (pH = 7.4): 2.4094956
• Log P: 3.882768
• Molar Refractivity: 95.6745 cm^3
• Polarizability: 37.10831 Å^3
• Polar Surface Area: 20.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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