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CPC Monohydrate

CAT: 0926-FC63013-01Size: 0.25 kgDry Ice: NoHazardous: No
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CAT#:0926-FC63013-01Size:0.25 kg
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CAS Number
6004-24-6
Synonyms
Cetylpyridinium chloride monohydrate; Hexadecylpyridinium chloride monohydrate
MDL Number
MFCD00149977
Smiles
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]
Molecular Formula
C21H38NCl·H2O
Molecular Weight
358 g/mol
Controlled
No

Chemical Information

Cetylpyridinium chloride monohydrate

Cetylpyridinium chloride monohydrate is a hydrate. It contains a cetylpyridinium chloride.

CAS Number6004-24-6
PubChem CID22324
IUPAC Name1-hexadecylpyridin-1-ium;chloride;hydrate
Molecular FormulaC21H40ClNO
Molecular Weight358.0
Topological Polar Surface Area4.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
Heavy Atom Count24
Formal Charge0
Complexity208
SMILES
CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.O.[Cl-]
InChI
InChI=1S/C21H38N.ClH.H2O/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;1H2/q+1;;/p-1
InChIKey
NFCRBQADEGXVDL-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of Cetylpyridinium chloride monohydrate
CAS: 6004-24-6
CID: 22324
Formula: C21H40ClNO
MW: 358.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight358.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count15
Exact Mass357.2798426
Monoisotopic Mass357.2798426
Topological Polar Surface Area4.9 Ų
Heavy Atom Count24
Formal Charge0
Complexity208
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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