(1R,3S,5S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide

• ChemBase ID: 313083
• Molecular Formular: C17H32BrNO2
• Molecular Mass: 362.34548
• Monoisotopic Mass: 361.16164127
• SMILES: C1C[C@H]2C[C@H](C[C@@H]1[N+]2(C)C)OC(=O)C(CCC)CCC.[Br-]
• Canonical SMILES: CCCC(C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C)CCC.[Br-]
• InChI: InChI=1S/C17H32NO2.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;/h13-16H,5-12H2,1-4H3;1H/q+1;/p-1/t14-,15+,16+
• InChIKey: QSFKGMJOKUZAJM-CNKDKAJDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC Traditional name: (1R,3S,5S)-8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide
• Synonyms: anisotropine methylbromide

Database IDs

• CAS Number: 80-50-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.66585374
• LogD (pH = 7.4): -0.66585374
• Log P: -0.66585374
• Molar Refractivity: 93.2643 cm^3
• Polarizability: 32.810318 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: methylbromide