sulfuric acid bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate)

• ChemBase ID: 109781
• Molecular Formular: C32H44N2O10S
• Molecular Mass: 648.76416
• Monoisotopic Mass: 648.27166662
• SMILES: OS(=O)(=O)O.CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1.CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1
• Canonical SMILES: OS(=O)(=O)O.OC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C.OC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C
• InChI: InChI=1S/2C16H21NO3.H2O4S/c2*1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11;1-5(2,3)4/h2*2-6,12-15,18H,7-10H2,1H3;(H2,1,2,3,4)
• InChIKey: DDZDQXRTVNYMIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate)
• IUPAC Traditional name: bis(homatropine); sulfuric acid
• Synonyms: HOMATROPINE SULFATE

Database IDs

• CAS Number: 20223-46-5
• PubChem SID: 162089323
• PubChem CID: 44135590

CALCULATED PROPERTIES

• Acid pKa: 11.992152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.757473
• LogD (pH = 7.4): -0.38312137
• Log P: 1.5938674
• Molar Refractivity: 75.8054 cm^3
• Polarizability: 30.19051 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05212562

MP Biomedicals Rare Chemical collection