(3aS)-2,2-dimethyl-1-(prop-2-en-1-yl)-1H,2H,3H,3aH,4H-benzo[f]isoindol-2-ium bromide

• ChemBase ID: 180621
• Molecular Formular: C17H22BrN
• Molecular Mass: 320.26728
• Monoisotopic Mass: 319.09356171
• SMILES: C12=Cc3c(C[C@@H]1C[N+](C2CC=C)(C)C)cccc3.[Br-]
• Canonical SMILES: C=CCC1C2=Cc3ccccc3C[C@@H]2C[N+]1(C)C.[Br-]
• InChI: InChI=1S/C17H22N.BrH/c1-4-7-17-16-11-14-9-6-5-8-13(14)10-15(16)12-18(17,2)3;/h4-6,8-9,11,15,17H,1,7,10,12H2,2-3H3;1H/q+1;/p-1/t15-,17?;/m1./s1
• InChIKey: CUQYLMLSYDIYQV-GKDMBGIGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS)-2,2-dimethyl-1-(prop-2-en-1-yl)-1H,2H,3H,3aH,4H-benzo[f]isoindol-2-ium bromide
• IUPAC Traditional name: (3aS)-2,2-dimethyl-1-(prop-2-en-1-yl)-1H,3H,3aH,4H-benzo[f]isoindol-2-ium bromide

Database IDs

• PubChem SID: 164236531
• PubChem CID: 52993126

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.8181722
• LogD (pH = 7.4): -0.8181722
• Log P: -0.8181722
• Molar Refractivity: 90.0808 cm^3
• Polarizability: 30.184473 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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