1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide

C28H44N4O2+2 — CID 10009159

IUPAC1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc[n+](CCCCCCCC[n+]2cccc(C(=O)N(CC)CC)c2)c1
InChIInChI=1S/C28H44N4O2/c1-5-31(6-2)27(33)25-17-15-21-29(23-25)19-13-11-9-10-12-14-20-30-22-16-18-26(24-30)28(34)32(7-3)8-4/h15-18,21-24H,5-14,19-20H2,1-4H3/q+2
InChIKeyNPVFSPKVXIVKHR-UHFFFAOYSA-N
MW468.69 g/mol
LogP4.27
Rot. Bonds15

About 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide

1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide (PubChem CID 10009159) has the molecular formula C28H44N4O2+2 and a molecular weight of 468.69 g/mol. Its IUPAC name is 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
PubChem CID10009159
Molecular FormulaC28H44N4O2+2
Molecular Weight468.69 g/mol
Exact Mass468.35
IUPAC Name1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
SMILESCCN(CC)C(=O)c1ccc[n+](CCCCCCCC[n+]2cccc(C(=O)N(CC)CC)c2)c1
InChIInChI=1S/C28H44N4O2/c1-5-31(6-2)27(33)25-17-15-21-29(23-25)19-13-11-9-10-12-14-20-30-22-16-18-26(24-30)28(34)32(7-3)8-4/h15-18,21-24H,5-14,19-20H2,1-4H3/q+2
InChIKeyNPVFSPKVXIVKHR-UHFFFAOYSA-N
XLogP4.27
TPSA48.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 54.27
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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Related Compounds

1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
CID 10009158
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 123140346
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 4602875
benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide
CID 11493696
CID 174412487
CID 174412487

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide (CID 10009159) is 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide is CCN(CC)C(=O)c1ccc[n+](CCCCCCCC[n+]2cccc(C(=O)N(CC)CC)c2)c1.
What is the InChIKey of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide?
The InChIKey is NPVFSPKVXIVKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O2/c1-5-31(6-2)27(33)25-17-15-21-29(23-25)19-13-11-9-10-12-14-20-30-22-16-18-26(24-30)28(34)32(7-3)8-4/h15-18,21-24H,5-14,19-20H2,1-4H3/q+2.
What are the key properties of 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide?
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide has a molecular weight of 468.69 g/mol, XLogP of 4.27, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 10009159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).