3-[(dimethylamino)methyl]-9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-ol hydrate dihydrochloride

• ChemBase ID: 193320
• Molecular Formular: C12H21Cl2N5O2
• Molecular Mass: 338.23344
• Monoisotopic Mass: 337.1072303
• SMILES: c12c3nc(nc1c(cn2CCN3C)CN(C)C)O.Cl.Cl.O
• Canonical SMILES: CN(Cc1cn2c3c1nc(O)nc3N(CC2)C)C.O.Cl.Cl
• InChI: InChI=1S/C12H17N5O.2ClH.H2O/c1-15(2)6-8-7-17-5-4-16(3)11-10(17)9(8)13-12(18)14-11;;;/h7H,4-6H2,1-3H3,(H,13,14,18);2*1H;1H2
• InChIKey: PFMJICJMHMEVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrate dihydrochloride
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-9-methyl-1,5,7,9-tetraazatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-6-ol hydrate dihydrochloride

Database IDs

• PubChem SID: 164249230
• PubChem CID: 52993775

CALCULATED PROPERTIES

• Acid pKa: 14.534663
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4975308
• LogD (pH = 7.4): 0.16875292
• Log P: 1.6056178
• Molar Refractivity: 71.5762 cm^3
• Polarizability: 27.266226 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl, H2O
• Classification: Derivatives & analogs of Natural Compounds