1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride

C20H35ClN2O — CID 44660229

IUPAC1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
SMILESCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Cl-]
InChIInChI=1S/C20H35N2O.ClH/c1-4-7-8-9-10-11-12-13-16-21-17-14-15-19(18-21)20(23)22(5-2)6-3;/h14-15,17-18H,4-13,16H2,1-3H3;1H/q+1;/p-1
InChIKeyHQODOYCILPRVKG-UHFFFAOYSA-M
MW354.97 g/mol
LogP1.60
Rot. Bonds12

About 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride

1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride (PubChem CID 44660229) has the molecular formula C20H35ClN2O and a molecular weight of 354.97 g/mol. Its IUPAC name is 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
PubChem CID44660229
Molecular FormulaC20H35ClN2O
Molecular Weight354.97 g/mol
Exact Mass354.24
IUPAC Name1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
SMILESCCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Cl-]
InChIInChI=1S/C20H35N2O.ClH/c1-4-7-8-9-10-11-12-13-16-21-17-14-15-19(18-21)20(23)22(5-2)6-3;/h14-15,17-18H,4-13,16H2,1-3H3;1H/q+1;/p-1
InChIKeyHQODOYCILPRVKG-UHFFFAOYSA-M
XLogP1.60
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 51.60
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-[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-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 123140346
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride
CID 13430590
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-hexylpyridin-1-ium-3-carboximidate;hydrobromide
CID 138398928

Frequently Asked Questions

What is the IUPAC name of 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride (CID 44660229) is 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride is CCCCCCCCCC[n+]1cccc(C(=O)N(CC)CC)c1.[Cl-].
What is the InChIKey of 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride?
The InChIKey is HQODOYCILPRVKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H35N2O.ClH/c1-4-7-8-9-10-11-12-13-16-21-17-14-15-19(18-21)20(23)22(5-2)6-3;/h14-15,17-18H,4-13,16H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride?
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride has a molecular weight of 354.97 g/mol, XLogP of 1.60, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 44660229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).