sulfuric acid 1,4-bis({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate

• ChemBase ID: 112106
• Molecular Formular: C34H44N2O8S
• Molecular Mass: 640.78676
• Monoisotopic Mass: 640.28183738
• SMILES: OS(=O)(=O)O.CN1C2CCC1CC(C2)OC(=O)C1CCC(C(=O)OC2CC3CCC(C2)N3C)(c2ccccc2)c2ccccc12
• Canonical SMILES: OS(=O)(=O)O.CN1C2CCC1CC(C2)OC(=O)C1CCC(c2c1cccc2)(C(=O)OC1CC2CCC(C1)N2C)c1ccccc1
• InChI: InChI=1S/C34H42N2O4.H2O4S/c1-35-23-12-13-24(35)19-27(18-23)39-32(37)30-16-17-34(22-8-4-3-5-9-22,31-11-7-6-10-29(30)31)33(38)40-28-20-25-14-15-26(21-28)36(25)2;1-5(2,3)4/h3-11,23-28,30H,12-21H2,1-2H3;(H2,1,2,3,4)
• InChIKey: KDVHSQPERHIINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid 1,4-bis({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}) 1-phenyl-1,2,3,4-tetrahydronaphthalene-1,4-dicarboxylate
• IUPAC Traditional name: sulfuric acid 1,4-bis({8-methyl-8-azabicyclo[3.2.1]octan-3-yl}) 1-phenyl-3,4-dihydro-2H-naphthalene-1,4-dicarboxylate
• Synonyms: BELLADONNINE SULFATE

Database IDs

• CAS Number: 510-25-8
• PubChem SID: 162097203
• PubChem CID: 265027

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7458142
• LogD (pH = 7.4): 1.0029007
• Log P: 4.956871
• Molar Refractivity: 154.6987 cm^3
• Polarizability: 61.370327 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222573

MP Biomedicals Rare Chemical collection