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

• ChemBase ID: 184126
• Molecular Formular: C15H17ClN2
• Molecular Mass: 260.76188
• Monoisotopic Mass: 260.10802623
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3=NCC2.Cl
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC3=NCCn2c13.Cl
• InChI: InChI=1S/C15H16N2.ClH/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;/h5-6,9H,2-4,7-8H2,1H3;1H
• InChIKey: OJPZINLQGSWKCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-methyl-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-methyl-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: 164240036
• PubChem CID: 3055941

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2265854
• LogD (pH = 7.4): 3.0675442
• Log P: 3.1017978
• Molar Refractivity: 70.2134 cm^3
• Polarizability: 27.511595 Å^3
• Polar Surface Area: 17.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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