12-(2-methylpropoxy)-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene hydrochloride

• ChemBase ID: 54778
• Molecular Formular: C18H25ClN2O
• Molecular Mass: 320.8569
• Monoisotopic Mass: 320.16554111
• SMILES: n12c3c(c4c1ccc(c4)OCC(C)C)CCCC3NCC2.Cl
• Canonical SMILES: CC(COc1ccc2c(c1)c1CCCC3c1n2CCN3)C.Cl
• InChI: InChI=1S/C18H24N2O.ClH/c1-12(2)11-21-13-6-7-17-15(10-13)14-4-3-5-16-18(14)20(17)9-8-19-16;/h6-7,10,12,16,19H,3-5,8-9,11H2,1-2H3;1H
• InChIKey: XKPQJAXLKMXJDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-(2-methylpropoxy)-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene hydrochloride
• IUPAC Traditional name: 12-(2-methylpropoxy)-1,4-diazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-9(16),10,12,14-tetraene hydrochloride
• Synonyms: 8-Isobutoxy-2,3,3a,4,5,6-hexahydro-1H-pyrazino-[3,2,1-jk]carbazole hydrochloride

Database IDs

• MDL Number: MFCD00407231
• PubChem SID: 162059541
• PubChem CID: 24207343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77026635
• LogD (pH = 7.4): 2.3830528
• Log P: 3.6779337
• Molar Refractivity: 85.5869 cm^3
• Polarizability: 34.580654 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false