14,14,17-trimethyl-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,8,10,12(16)-heptaen-14-ium bromide

• ChemBase ID: 192637
• Molecular Formular: C19H20BrN
• Molecular Mass: 342.2728
• Monoisotopic Mass: 341.07791165
• SMILES: c1(c2c(cc3c1c1c(cc3)cccc1)C[N+](C2)(C)C)C.[Br-]
• Canonical SMILES: Cc1c2C[N+](Cc2cc2c1c1ccccc1cc2)(C)C.[Br-]
• InChI: InChI=1S/C19H20N.BrH/c1-13-18-12-20(2,3)11-16(18)10-15-9-8-14-6-4-5-7-17(14)19(13)15;/h4-10H,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: USYQVYNUJGXOFC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,14,17-trimethyl-14-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,8,10,12(16)-heptaen-14-ium bromide
• IUPAC Traditional name: 14,14,17-trimethyl-14-azatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2,4,6,8,10,12(16)-heptaen-14-ium bromide

Database IDs

• PubChem SID: 164248547
• PubChem CID: 44667675

CALCULATED PROPERTIES

• Acid pKa: 16.670345
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.0040918295
• LogD (pH = 7.4): -0.0040918286
• Log P: -0.0040918295
• Molar Refractivity: 97.0105 cm^3
• Polarizability: 35.483578 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds