(1-(2-Pyridinylmethyl)-15-pyrrolidin-1-yl)acetonitrile benzenesulfonate

HCID 5458873
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Basic information

CAS
60032-56-6
Standard SMILES
N#CC[N+]1(Cc2ccccn2)CCCC1.O=S(=O)([O-])c1ccccc1
InChIKey
OJPUAKBCOCCESD-UHFFFAOYSA-M
Molecular formula
C18H21N3O3S
Average molar mass
359.4 g/mol
Monoisotopic mass
359.13036253

Names & identifiers

Preferred name
(1-(2-Pyridinylmethyl)-15-pyrrolidin-1-yl)acetonitrile benzenesulfonate
IUPAC
benzenesulfonate;2-[1-(pyridin-2-ylmethyl)pyrrolidin-1-ium-1-yl]acetonitrile

Names & synonyms

NSC36873360032-56-6(1-(2-pyridinylmethyl)-15-pyrrolidin-1-yl)acetonitrile benzenesulfonateCHEMBL1790030SCHEMBL11275995DTXSID90420031OJPUAKBCOCCESD-UHFFFAOYSA-MDS-0070321-cyanomethyl-1-(2-picolyl)pyrrolidinium benzenesulfonate1-(Cyanomethyl)-1-[(pyridin-2-yl)methyl]pyrrolidin-1-ium benzenesulfonate

Database identifiers

CAS
60032-56-6
PubChem CID
5458873
DTXSID
DTXSID90420031
ChEMBL
CHEMBL1790030

Properties

Computed structural properties

Topological polar surface area
102 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
3
Heavy atoms
25

Related reactions

2 records
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Compound notes

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