12-bromo-4-propyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraene hydrochloride

• ChemBase ID: 181233
• Molecular Formular: C17H22BrClN2
• Molecular Mass: 369.72698
• Monoisotopic Mass: 368.06548839
• SMILES: n12c3c(c4c1ccc(c4)Br)CCCC3N(CC2)CCC.Cl
• Canonical SMILES: CCCN1CCn2c3C1CCCc3c1c2ccc(c1)Br.Cl
• InChI: InChI=1S/C17H21BrN2.ClH/c1-2-8-19-9-10-20-15-7-6-12(18)11-14(15)13-4-3-5-16(19)17(13)20;/h6-7,11,16H,2-5,8-10H2,1H3;1H
• InChIKey: FJNVWIHCNYRRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-bromo-4-propyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene hydrochloride
• IUPAC Traditional name: 12-bromo-4-propyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraene hydrochloride

Database IDs

• PubChem SID: 164237143
• PubChem CID: 3059054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.685661
• LogD (pH = 7.4): 4.299145
• Log P: 4.6224327
• Molar Refractivity: 87.5696 cm^3
• Polarizability: 34.65873 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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