1-hexadecylpyridin-1-ium;chloride;hydrate

C21H40ClNO — CID 22324

IUPAC1-hexadecylpyridin-1-ium;chloride;hydrate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIInChI=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
InChIKeyNFCRBQADEGXVDL-UHFFFAOYSA-M
MW358.01 g/mol
LogP2.63
Rot. Bonds15

About 1-hexadecylpyridin-1-ium;chloride;hydrate

1-hexadecylpyridin-1-ium;chloride;hydrate (PubChem CID 22324) has the molecular formula C21H40ClNO and a molecular weight of 358.01 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;chloride;hydrate.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;chloride;hydrate
PubChem CID22324
Molecular FormulaC21H40ClNO
Molecular Weight358.01 g/mol
Exact Mass357.28
IUPAC Name1-hexadecylpyridin-1-ium;chloride;hydrate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIInChI=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
InChIKeyNFCRBQADEGXVDL-UHFFFAOYSA-M
XLogP2.63
TPSA35.38 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.01
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Pyridine
CID 1049
Cetylpyridinium Chloride
CID 31239
Pralidoxime Chloride
CID 135445761
Cetylpyridinium Bromide
CID 8816
2-Methylpyridine
CID 7975
Cetylpyridinium
CID 2683
Pralidoxime
CID 135398747
3-Ethylpyridine
CID 10823
2-Propylpyridine
CID 69320
Pralidoxime Iodide
CID 135410029
3-Butylpyridine
CID 10874
3-Pentylpyridine
CID 238307

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;chloride;hydrate?
The IUPAC name of 1-hexadecylpyridin-1-ium;chloride;hydrate (CID 22324) is 1-hexadecylpyridin-1-ium;chloride;hydrate.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;chloride;hydrate?
The canonical SMILES for 1-hexadecylpyridin-1-ium;chloride;hydrate is CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-].
What is the InChIKey of 1-hexadecylpyridin-1-ium;chloride;hydrate?
The InChIKey is NFCRBQADEGXVDL-UHFFFAOYSA-M. The full InChI is 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.
What are the key properties of 1-hexadecylpyridin-1-ium;chloride;hydrate?
1-hexadecylpyridin-1-ium;chloride;hydrate has a molecular weight of 358.01 g/mol, XLogP of 2.63, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;chloride;hydrate is sourced from PubChem (CID 22324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).