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2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfate
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ChemBase ID:
87780
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Molecular Formular:
C23H31NO7S
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Molecular Mass:
465.55974
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Monoisotopic Mass:
465.18212334
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SMILES and InChIs
SMILES:
O(C(=O)C(c1ccccc1)(c1ccccc1)O)CC1[N+](CCCC1)(C)C.S(=O)(=O)(OC)[O-]
Canonical SMILES:
O=C(C(c1ccccc1)(c1ccccc1)O)OCC1CCCC[N+]1(C)C.COS(=O)(=O)[O-]
InChI:
InChI=1S/C22H28NO3.CH4O4S/c1-23(2)16-10-9-15-20(23)17-26-21(24)22(25,18-11-5-3-6-12-18)19-13-7-4-8-14-19;1-5-6(2,3)4/h3-8,11-14,20,25H,9-10,15-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey:
AXKJGGRSAVLXTE-UHFFFAOYSA-M
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Cite this record
CBID:87780 http://www.chembase.cn/molecule-87780.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfate
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IUPAC Traditional name
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bevonium monomethyl sulfate
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Synonyms
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Bevonium methyl sulphate
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2-({[Hydroxy(diphenyl)acetyl]oxy}methyl)-N,N-dimethylpiperidinium methyl sulphate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.048709
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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-0.53009444
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LogD (pH = 7.4)
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-0.5282702
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Log P
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-0.53011775
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Molar Refractivity
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113.9961 cm3
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Polarizability
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40.447376 Å3
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Polar Surface Area
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46.53 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Bioassay(PubChem)
Melting Point
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134-135°C
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Show
data source
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Storage Warning
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Irritant/Hygroscopic/Store under Argon/Store at -20°C
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Show
data source
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DETAILS
DETAILS
Apollo Scientific
PATENTS
PATENTS
PubChem Patent
Google Patent