(1R,3R,5S)-8-ethyl-3-[(1R,4R)-4-({[(1R,5S)-8-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-3-yl]oxy}carbonyl)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonyloxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium dichloride

• ChemBase ID: 205690
• Molecular Formular: C38H52Cl2N2O4
• Molecular Mass: 671.73648
• Monoisotopic Mass: 670.33041351
• SMILES: [C@]1(C(=O)O[C@H]2C[C@H]3[N+]([C@@H](C2)CC3)(CC)C)(c2c([C@H](C(=O)OC3C[C@H]4[N+]([C@@H](C3)CC4)(CC)C)CC1)cccc2)c1ccccc1.[Cl-].[Cl-]
• Canonical SMILES: CC[N+]1(C)[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@@H]1CC[C@@](c2c1cccc2)(C(=O)O[C@@H]1C[C@H]2CC[C@@H](C1)[N+]2(C)CC)c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C38H52N2O4.2ClH/c1-5-39(3)27-16-17-28(39)23-31(22-27)43-36(41)34-20-21-38(26-12-8-7-9-13-26,35-15-11-10-14-33(34)35)37(42)44-32-24-29-18-19-30(25-32)40(29,4)6-2;;/h7-15,27-32,34H,5-6,16-25H2,1-4H3;2*1H/q+2;;/p-2/t27-,28+,29-,30+,31?,32+,34-,38-,39?,40?;;/m1../s1
• InChIKey: HPWIBMJBDHQVMC-FVMRYKBTSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-ethyl-3-[(1R,4R)-4-({[(1R,5S)-8-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-3-yl]oxy}carbonyl)-1-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonyloxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium dichloride
• IUPAC Traditional name: (1R,3R,5S)-8-ethyl-3-[(1R,4R)-4-({[(1R,5S)-8-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-8-ium-3-yl]oxy}carbonyl)-1-phenyl-3,4-dihydro-2H-naphthalene-1-carbonyloxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium dichloride

Database IDs

• PubChem SID: 164261600
• PubChem CID: 52993986

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.6541865
• LogD (pH = 7.4): -2.6541865
• Log P: -2.6541865
• Molar Refractivity: 196.0231 cm^3
• Polarizability: 68.61236 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 Cl-
• Classification: Derivatives & analogs of Natural Compounds