Home > Compound List > Compound details
5205-82-3 molecular structure
click picture or here to close

2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfate

ChemBase ID: 87780
Molecular Formular: C23H31NO7S
Molecular Mass: 465.55974
Monoisotopic Mass: 465.18212334
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

Cite this record

CBID:87780 http://www.chembase.cn/molecule-87780.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2-hydroxy-2,2-diphenylacetyl)oxy]methyl}-1,1-dimethylpiperidin-1-ium methyl sulfate
IUPAC Traditional name
bevonium monomethyl sulfate
Synonyms
Bevonium methyl sulphate
2-({[Hydroxy(diphenyl)acetyl]oxy}methyl)-N,N-dimethylpiperidinium methyl sulphate
CAS Number
5205-82-3
MDL Number
MFCD00133142
PubChem SID
162074820
PubChem CID
31799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR3501T external link Add to cart Please log in.
Data Source Data ID
PubChem 31799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.048709  H Acceptors
H Donor LogD (pH = 5.5) -0.53009444 
LogD (pH = 7.4) -0.5282702  Log P -0.53011775 
Molar Refractivity 113.9961 cm3 Polarizability 40.447376 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
134-135°C expand Show data source
Storage Warning
Irritant/Hygroscopic/Store under Argon/Store at -20°C expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - OR3501T external link
An anticholinergic, antispasmodic and bronchodilator.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle