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

• ChemBase ID: 183760
• Molecular Formular: C14H18BrN
• Molecular Mass: 280.20342
• Monoisotopic Mass: 279.06226158
• SMILES: C12=Cc3c(C[C@@H]1C[N+](C2)(C)C)cccc3.[Br-]
• Canonical SMILES: C[N+]1(C)CC2=Cc3c(C[C@@H]2C1)cccc3.[Br-]
• InChI: InChI=1S/C14H18N.BrH/c1-15(2)9-13-7-11-5-3-4-6-12(11)8-14(13)10-15;/h3-7,14H,8-10H2,1-2H3;1H/q+1;/p-1/t14-;/m1./s1
• InChIKey: NPMBGAOGYNTVQW-PFEQFJNWSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239670
• PubChem CID: 52993327

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.8978503
• LogD (pH = 7.4): -1.8978503
• Log P: -1.8978503
• Molar Refractivity: 76.4929 cm^3
• Polarizability: 24.874374 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