1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide

C26H47N2O+ — CID 14009536

IUPAC1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1ccc[n+](CCCC)c1
InChIInChI=1S/C26H47N2O/c1-4-7-10-12-14-16-22-28(23-17-15-13-11-8-5-2)26(29)25-19-18-21-27(24-25)20-9-6-3/h18-19,21,24H,4-17,20,22-23H2,1-3H3/q+1
InChIKeyDOEWPQGGQKQHST-UHFFFAOYSA-N
MW403.68 g/mol
LogP6.94
Rot. Bonds18

About 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide

1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide (PubChem CID 14009536) has the molecular formula C26H47N2O+ and a molecular weight of 403.68 g/mol. Its IUPAC name is 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
PubChem CID14009536
Molecular FormulaC26H47N2O+
Molecular Weight403.68 g/mol
Exact Mass403.37
IUPAC Name1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1ccc[n+](CCCC)c1
InChIInChI=1S/C26H47N2O/c1-4-7-10-12-14-16-22-28(23-17-15-13-11-8-5-2)26(29)25-19-18-21-27(24-25)20-9-6-3/h18-19,21,24H,4-17,20,22-23H2,1-3H3/q+1
InChIKeyDOEWPQGGQKQHST-UHFFFAOYSA-N
XLogP6.94
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
CID 10009158
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 123140346
3-fluoro-N,N-di(nonyl)benzamide
CID 533098
N-hexyl-N-(2-hydroxyethyl)benzamide
CID 61215400
4-ethyl-N,N-dihexylbenzamide
CID 533235
3-methyl-N,N-di(undecyl)benzamide
CID 533252
N-butyl-N-decyl-4-ethylbenzamide
CID 91714679

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide (CID 14009536) is 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide is CCCCCCCCN(CCCCCCCC)C(=O)c1ccc[n+](CCCC)c1.
What is the InChIKey of 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide?
The InChIKey is DOEWPQGGQKQHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N2O/c1-4-7-10-12-14-16-22-28(23-17-15-13-11-8-5-2)26(29)25-19-18-21-27(24-25)20-9-6-3/h18-19,21,24H,4-17,20,22-23H2,1-3H3/q+1.
What are the key properties of 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide?
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide has a molecular weight of 403.68 g/mol, XLogP of 6.94, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 14009536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).