Summary

IMPPAT Phytochemical identifier: IMPHY016767

Phytochemical name: 1-Dodecylpyridinium chloride

Synonymous chemical names:
n-dodecylpyridinium chloride

External chemical identifiers:
CID:7717, FDASRS:KJM5A6A3YL, SureChEMBL:SCHEMBL122151, MolPort-006-110-585

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Chemical structure information

SMILES:
CCCCCCCCCCCC[n+]1ccccc1.[Cl-]

InChI:
InChI=1S/C17H30N.ClH/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;/h11,13-14,16-17H,2-10,12,15H2,1H3;1H/q+1;/p-1

InChIKey:
GKQHIYSTBXDYNQ-UHFFFAOYSA-M

DeepSMILES:
CCCCCCCCCCCC[n+]ccccc6.[Cl-]

Functional groups:
[Cl-], c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc[nH+]cc1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Pyridinium derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 0.081

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Chemical structure download