5-ethyl-2-methyl-7,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),12,14,16-tetraene hydrochloride

• ChemBase ID: 195016
• Molecular Formular: C19H27ClN2
• Molecular Mass: 318.88408
• Monoisotopic Mass: 318.18627655
• SMILES: c12C3(N(CC(CC3)CC)CCCc2c2c([nH]1)cccc2)C.Cl
• Canonical SMILES: CCC1CCC2(N(C1)CCCc1c2[nH]c2c1cccc2)C.Cl
• InChI: InChI=1S/C19H26N2.ClH/c1-3-14-10-11-19(2)18-16(8-6-12-21(19)13-14)15-7-4-5-9-17(15)20-18;/h4-5,7,9,14,20H,3,6,8,10-13H2,1-2H3;1H
• InChIKey: YCHIYSRGXADUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride
• IUPAC Traditional name: 5-ethyl-2-methyl-7,18-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(11),12,14,16-tetraene hydrochloride

Database IDs

• PubChem SID: 164250926
• PubChem CID: 52993811

CALCULATED PROPERTIES

• Acid pKa: 16.45129
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3021363
• LogD (pH = 7.4): 2.9605935
• Log P: 4.418114
• Molar Refractivity: 88.9983 cm^3
• Polarizability: 35.893044 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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