(1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium

• ChemBase ID: 5138
• Molecular Formular: C24H30NO+
• Molecular Mass: 348.5011
• Monoisotopic Mass: 348.23273959
• SMILES: C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](C2)OC1c2ccccc2CCc2ccccc12
• Canonical SMILES: C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](C2)OC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-
• InChIKey: BADPXOSJBUEVTR-WKCHPHFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium
• IUPAC Traditional name: (1R,3R,5S)-8,8-dimethyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octan-8-ium
• Synonyms: (3-EXO)-3-(10,11-DIHYDRO-5H-DIBENZO[A,D][7]ANNULEN-5-YLOXY)-8,8-DIMETHYL-8-AZONIABICYCLO[3.2.1]OCTANE

Database IDs

• PubChem SID: 99443965; 160968568
• PubChem CID: 21124461

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.58618075
• LogD (pH = 7.4): 0.58618075
• Log P: 0.58618075
• Molar Refractivity: 118.4342 cm^3
• Polarizability: 41.870964 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.31
• LOG S: -8.14
• Solubility (Water): 2.76e-06 g/l

DETAILS

DrugBank - DB07494

Drug information: experimental