1-hexadecylpyridin-1-ium benzoate

C28H43NO2 — CID 67121024

IUPAC1-hexadecylpyridin-1-ium benzoate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C21H38N.C7H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;8-7(9)6-4-2-1-3-5-6/h15,17-18,20-21H,2-14,16,19H2,1H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyFEWZFCNIJXIEJQ-UHFFFAOYSA-M
MW425.66 g/mol
LogP6.51
Rot. Bonds16

About 1-hexadecylpyridin-1-ium benzoate

1-hexadecylpyridin-1-ium benzoate (PubChem CID 67121024) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium benzoate.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium benzoate
PubChem CID67121024
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name1-hexadecylpyridin-1-ium benzoate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C21H38N.C7H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;8-7(9)6-4-2-1-3-5-6/h15,17-18,20-21H,2-14,16,19H2,1H3;1-5H,(H,8,9)/q+1;/p-1
InChIKeyFEWZFCNIJXIEJQ-UHFFFAOYSA-M
XLogP6.51
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 56.51
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 benzoate?
The IUPAC name of 1-hexadecylpyridin-1-ium benzoate (CID 67121024) is 1-hexadecylpyridin-1-ium benzoate.
What is the SMILES notation for 1-hexadecylpyridin-1-ium benzoate?
The canonical SMILES for 1-hexadecylpyridin-1-ium benzoate is CCCCCCCCCCCCCCCC[n+]1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of 1-hexadecylpyridin-1-ium benzoate?
The InChIKey is FEWZFCNIJXIEJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C7H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;8-7(9)6-4-2-1-3-5-6/h15,17-18,20-21H,2-14,16,19H2,1H3;1-5H,(H,8,9)/q+1;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium benzoate?
1-hexadecylpyridin-1-ium benzoate has a molecular weight of 425.66 g/mol, XLogP of 6.51, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium benzoate is sourced from PubChem (CID 67121024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).