Basic information
- CAS
701897-98-5- Standard SMILES
CN(C)C(=O)Oc1ccc[n+](Cc2ccccc2)c1- InChIKey
JWSLMDWREGSKAJ-UHFFFAOYSA-N- Molecular formula
- C15H17N2O2+
- Average molar mass
- 257.31 g/mol
- Monoisotopic mass
- 257.12900279
Names & identifiers
- Preferred name
- Benzpyrinium
- IUPAC
- (1-benzylpyridin-1-ium-3-yl) N,N-dimethylcarbamate
Names & synonyms
BenzpyriniumBenzpyrinium ionBenzpyrinium cationUNII-P00DM5T7ZSP00DM5T7ZS1-Benzyl-3-hydroxypyridinium dimethylcarbamate701897-98-5DTXSID80220461PYRIDINIUM, 3-(((DIMETHYLAMINO)CARBONYL)OXY)-1-(PHENYLMETHYL)-RefChem:118820DTXCID80142952SCHEMBL2111654
Show more names
CHEMBL21108021-Benzyl-3-[(dimethylcarbamoyl)oxy]pyridin-1-iumQ27285944
Database identifiers
- CAS
701897-98-5- PubChem CID
- 11482
- DTXSID
DTXSID80220461- ChEMBL
CHEMBL2110802- UNII
- P00DM5T7ZS
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 33.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 1
- Complexity
- 288
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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