(1R,3R,5S)-8-(4-bromobutyl)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

• ChemBase ID: 194959
• Molecular Formular: C21H31Br2NO3
• Molecular Mass: 505.28374
• Monoisotopic Mass: 503.06706786
• SMILES: [N+]1([C@@H]2C[C@@H](OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)(CCCCBr)C.[Br-]
• Canonical SMILES: BrCCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(c1ccccc1)CO.[Br-]
• InChI: InChI=1S/C21H31BrNO3.BrH/c1-23(12-6-5-11-22)17-9-10-18(23)14-19(13-17)26-21(25)20(15-24)16-7-3-2-4-8-16;/h2-4,7-8,17-20,24H,5-6,9-15H2,1H3;1H/q+1;/p-1/t17-,18+,19+,20?,23?
• InChIKey: DQXZROMDQAUBSZ-KTIJTLHTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-(4-bromobutyl)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC Traditional name: (1R,3R,5S)-8-(4-bromobutyl)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

Database IDs

• PubChem SID: 164250869
• PubChem CID: 52993808

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1637881
• LogD (pH = 7.4): -1.163788
• Log P: -1.1637881
• Molar Refractivity: 118.5668 cm^3
• Polarizability: 41.979607 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds