6-ethyl-14-methyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-8-ol hydrochloride

• ChemBase ID: 186921
• Molecular Formular: C18H25ClN2O
• Molecular Mass: 320.8569
• Monoisotopic Mass: 320.16554111
• SMILES: c12n3c4c(c1CCCC2N(CC(C3)O)CC)cc(cc4)C.Cl
• Canonical SMILES: CCN1CC(O)Cn2c3C1CCCc3c1c2ccc(c1)C.Cl
• InChI: InChI=1S/C18H24N2O.ClH/c1-3-19-10-13(21)11-20-16-8-7-12(2)9-15(16)14-5-4-6-17(19)18(14)20;/h7-9,13,17,21H,3-6,10-11H2,1-2H3;1H
• InChIKey: HICWHOPKPNRIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-14-methyl-6,10-diazatetracyclo[8.6.1.0^5,^1^7.0^1^1,^1^6]heptadeca-1(17),11,13,15-tetraen-8-ol hydrochloride
• IUPAC Traditional name: 6-ethyl-14-methyl-6,10-diazatetracyclo[8.6.1.0^5,^1^7.0^1^1,^1^6]heptadeca-1(17),11,13,15-tetraen-8-ol hydrochloride

Database IDs

• PubChem SID: 164242831
• PubChem CID: 52993493

CALCULATED PROPERTIES

• Acid pKa: 14.426046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7707792
• LogD (pH = 7.4): 2.5320294
• Log P: 3.2142441
• Molar Refractivity: 86.4265 cm^3
• Polarizability: 34.441055 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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