1-dodecylpyridin-1-ium-3-carboxamide iodide

C18H31IN2O — CID 10598096

IUPAC1-dodecylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCCCCCCCC[n+]1cccc(C(N)=O)c1.[I-]
InChIInChI=1S/C18H30N2O.HI/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-17(16-20)18(19)21;/h12-13,15-16H,2-11,14H2,1H3,(H-,19,21);1H
InChIKeyDFFXPGWBARZSHM-UHFFFAOYSA-N
MW418.36 g/mol
LogP1.00
Rot. Bonds12

About 1-dodecylpyridin-1-ium-3-carboxamide iodide

1-dodecylpyridin-1-ium-3-carboxamide iodide (PubChem CID 10598096) has the molecular formula C18H31IN2O and a molecular weight of 418.36 g/mol. Its IUPAC name is 1-dodecylpyridin-1-ium-3-carboxamide iodide.

Molecular Properties

Compound Name1-dodecylpyridin-1-ium-3-carboxamide iodide
PubChem CID10598096
Molecular FormulaC18H31IN2O
Molecular Weight418.36 g/mol
Exact Mass418.15
IUPAC Name1-dodecylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCCCCCCCC[n+]1cccc(C(N)=O)c1.[I-]
InChIInChI=1S/C18H30N2O.HI/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-17(16-20)18(19)21;/h12-13,15-16H,2-11,14H2,1H3,(H-,19,21);1H
InChIKeyDFFXPGWBARZSHM-UHFFFAOYSA-N
XLogP1.00
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-dodecylpyridin-1-ium-3-carboxamide;hydrobromide
CID 126959750
1-propylpyridin-1-ium-3-carboxamide bromide
CID 12761071
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride
CID 13430590
ethyl (2S)-2-[11-(3-carbamoylpyridin-1-ium-1-yl)undecanoylamino]-6-(dodecanoylamino)hexanoate
CID 101228814
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
CID 10009158

Frequently Asked Questions

What is the IUPAC name of 1-dodecylpyridin-1-ium-3-carboxamide iodide?
The IUPAC name of 1-dodecylpyridin-1-ium-3-carboxamide iodide (CID 10598096) is 1-dodecylpyridin-1-ium-3-carboxamide iodide.
What is the SMILES notation for 1-dodecylpyridin-1-ium-3-carboxamide iodide?
The canonical SMILES for 1-dodecylpyridin-1-ium-3-carboxamide iodide is CCCCCCCCCCCC[n+]1cccc(C(N)=O)c1.[I-].
What is the InChIKey of 1-dodecylpyridin-1-ium-3-carboxamide iodide?
The InChIKey is DFFXPGWBARZSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O.HI/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-17(16-20)18(19)21;/h12-13,15-16H,2-11,14H2,1H3,(H-,19,21);1H.
What are the key properties of 1-dodecylpyridin-1-ium-3-carboxamide iodide?
1-dodecylpyridin-1-ium-3-carboxamide iodide has a molecular weight of 418.36 g/mol, XLogP of 1.00, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecylpyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 10598096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).