1-hexadecylpyridin-1-ium acetate

C23H41NO2 — CID 23921

IUPAC1-hexadecylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H38N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2(3)4/h15,17-18,20-21H,2-14,16,19H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCBRUQZUHJAXNHS-UHFFFAOYSA-M
MW363.59 g/mol
LogP5.21
Rot. Bonds15

About 1-hexadecylpyridin-1-ium acetate

1-hexadecylpyridin-1-ium acetate (PubChem CID 23921) has the molecular formula C23H41NO2 and a molecular weight of 363.59 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium acetate.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium acetate
PubChem CID23921
Molecular FormulaC23H41NO2
Molecular Weight363.59 g/mol
Exact Mass363.31
IUPAC Name1-hexadecylpyridin-1-ium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1
InChIInChI=1S/C21H38N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2(3)4/h15,17-18,20-21H,2-14,16,19H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyCBRUQZUHJAXNHS-UHFFFAOYSA-M
XLogP5.21
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium acetate?
The IUPAC name of 1-hexadecylpyridin-1-ium acetate (CID 23921) is 1-hexadecylpyridin-1-ium acetate.
What is the SMILES notation for 1-hexadecylpyridin-1-ium acetate?
The canonical SMILES for 1-hexadecylpyridin-1-ium acetate is CC(=O)[O-].CCCCCCCCCCCCCCCC[n+]1ccccc1.
What is the InChIKey of 1-hexadecylpyridin-1-ium acetate?
The InChIKey is CBRUQZUHJAXNHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-2(3)4/h15,17-18,20-21H,2-14,16,19H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium acetate?
1-hexadecylpyridin-1-ium acetate has a molecular weight of 363.59 g/mol, XLogP of 5.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium acetate is sourced from PubChem (CID 23921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).