4,8,12-trimethyl-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene dihydrochloride

• ChemBase ID: 194638
• Molecular Formular: C13H23Cl2N3
• Molecular Mass: 292.24782
• Monoisotopic Mass: 291.12690311
• SMILES: c12c3c(n(c1CCN(C2)C)C)CCN(C3)C.Cl.Cl
• Canonical SMILES: CN1CCc2c(C1)c1CN(C)CCc1n2C.Cl.Cl
• InChI: InChI=1S/C13H21N3.2ClH/c1-14-6-4-12-10(8-14)11-9-15(2)7-5-13(11)16(12)3;;/h4-9H2,1-3H3;2*1H
• InChIKey: CPFKKSJOWABXDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8,12-trimethyl-4,8,12-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7)-diene dihydrochloride
• IUPAC Traditional name: 4,8,12-trimethyl-4,8,12-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7)-diene dihydrochloride

Database IDs

• PubChem SID: 164250548
• PubChem CID: 52993805

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -5.6369777
• LogD (pH = 7.4): -2.3766253
• Log P: 0.62197584
• Molar Refractivity: 69.3939 cm^3
• Polarizability: 25.968746 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds