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CPC

CAS: 123-03-5 | C21H38ClN

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number: 123-03-5
Molecular Formula: C21H38ClN
Molecular Weight: 339.9949999999999 g/mol

Names and Synonyms:

CPC
Cetylpyridinium Chloride
Pyridinium, 1-hexadecyl-, chloride (1:1)
1-Hexadecylpyridinium chloride
Pyridinium, 1-hexadecyl-, chloride
Cepacol chloride
Cetamium
N-Cetylpyridinium chloride
Cetylpyridinium chloride
n-Hexadecylpyridinium chloride
Hexadecylpyridinium chloride
Pyrisept
Ammonyx CPC
Ceprim
Aktivex
Biosept
1-Cetylpyridinium chloride
Quaternario CPC
Acetoquat CPC
Intexsan CPC
Ceepryn chloride
Pristacin
1-Palmitylpyridinium chloride
Cetafilm
Merocet
Merothol
Ipanol
1-n-Hexadecanepyridinium chloride
Newkalgen B 651P
Pionin B 651P
CPC (onium compound)
Dobendan
Cepacol
Medilave
Cecure
Halset
NB 401
NB 002
TsPKh
NB 003
Septolete
N-Cetylpyridium chloride
Ronacare CPC
C 9002

Identifiers:

SMILES:
CCCCCCCCCCCCCCCC[n+]1ccccc1.[Cl-]
InChI:
InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 340.00 g/mol Legacy Database
density 0.83 g/cm³ Legacy Database
wikipedia_url https://en.wikipedia.org/wiki/Cetylpyridinium_chloride None Legacy Database
cas-canonical-smile [Cl-].C=1C=C[N+](=CC1)CCCCCCCCCCCCCCCC None Legacy Database
cas-density 0.83 g/cm3 None Legacy Database
cas-inchi InChI=1S/C21H38N.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1 None Legacy Database
cas-inchi-key InChIKey=YMKDRGPMQRFJGP-UHFFFAOYSA-M None Legacy Database
cas-melting-point 80 °C None Legacy Database
cas-name Cetylpyridinium chloride None Legacy Database
wikipedia-name Cetylpyridinium chloride None Legacy Database
LogP 3.4594000000000014 RDKit

Molecular

Property Value Source
Molecular Weight 339.9949999999999 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 339.269277896 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 23 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 0 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 15 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 1 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 3.88 Ų RDKit

Molar

Property Value Source
Molar Refractivity 96.94900000000008 RDKit

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