1-hexadecylpyridin-1-ium

C21H38N+ — CID 2683

IUPAC1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H38N/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/q+1
InChIKeyNEUSVAOJNUQRTM-UHFFFAOYSA-N
MW304.54 g/mol
LogP6.46
Rot. Bonds15

About 1-hexadecylpyridin-1-ium

1-hexadecylpyridin-1-ium (PubChem CID 2683) has the molecular formula C21H38N+ and a molecular weight of 304.54 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium
PubChem CID2683
Molecular FormulaC21H38N+
Molecular Weight304.54 g/mol
Exact Mass304.30
IUPAC Name1-hexadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H38N/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/q+1
InChIKeyNEUSVAOJNUQRTM-UHFFFAOYSA-N
XLogP6.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.54
LogP ≤ 56.46
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

Nicotine
CID 89594
Pyridine
CID 1049
Cetylpyridinium Chloride
CID 31239
3-Methylpyridine
CID 7970
3-(1-Methylpyrrolidin-2-yl)pyridine
CID 942
4-Methylpyridine
CID 7963
Pralidoxime Chloride
CID 135445761
Cetylpyridinium Bromide
CID 8816
2-Methylpyridine
CID 7975
Myosmine
CID 442649
2-Vinylpyridine
CID 7521
Betahistine
CID 2366

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium?
The IUPAC name of 1-hexadecylpyridin-1-ium (CID 2683) is 1-hexadecylpyridin-1-ium.
What is the SMILES notation for 1-hexadecylpyridin-1-ium?
The canonical SMILES for 1-hexadecylpyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-hexadecylpyridin-1-ium?
The InChIKey is NEUSVAOJNUQRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N/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/q+1.
What are the key properties of 1-hexadecylpyridin-1-ium?
1-hexadecylpyridin-1-ium has a molecular weight of 304.54 g/mol, XLogP of 6.46, 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 is sourced from PubChem (CID 2683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).