1-hexylpyridin-1-ium-3-carboxamide iodide

C12H19IN2O — CID 10520679

IUPAC1-hexylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCC[n+]1cccc(C(N)=O)c1.[I-]
InChIInChI=1S/C12H18N2O.HI/c1-2-3-4-5-8-14-9-6-7-11(10-14)12(13)15;/h6-7,9-10H,2-5,8H2,1H3,(H-,13,15);1H
InChIKeyZCHIDYZPRCQHOD-UHFFFAOYSA-N
MW334.20 g/mol
LogP-1.34
Rot. Bonds6

About 1-hexylpyridin-1-ium-3-carboxamide iodide

1-hexylpyridin-1-ium-3-carboxamide iodide (PubChem CID 10520679) has the molecular formula C12H19IN2O and a molecular weight of 334.20 g/mol. Its IUPAC name is 1-hexylpyridin-1-ium-3-carboxamide iodide.

Molecular Properties

Compound Name1-hexylpyridin-1-ium-3-carboxamide iodide
PubChem CID10520679
Molecular FormulaC12H19IN2O
Molecular Weight334.20 g/mol
Exact Mass334.05
IUPAC Name1-hexylpyridin-1-ium-3-carboxamide iodide
SMILESCCCCCC[n+]1cccc(C(N)=O)c1.[I-]
InChIInChI=1S/C12H18N2O.HI/c1-2-3-4-5-8-14-9-6-7-11(10-14)12(13)15;/h6-7,9-10H,2-5,8H2,1H3,(H-,13,15);1H
InChIKeyZCHIDYZPRCQHOD-UHFFFAOYSA-N
XLogP-1.34
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.20
LogP ≤ 5-1.34
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-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096
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-hexylpyridin-1-ium-3-carboxamide iodide?
The IUPAC name of 1-hexylpyridin-1-ium-3-carboxamide iodide (CID 10520679) is 1-hexylpyridin-1-ium-3-carboxamide iodide.
What is the SMILES notation for 1-hexylpyridin-1-ium-3-carboxamide iodide?
The canonical SMILES for 1-hexylpyridin-1-ium-3-carboxamide iodide is CCCCCC[n+]1cccc(C(N)=O)c1.[I-].
What is the InChIKey of 1-hexylpyridin-1-ium-3-carboxamide iodide?
The InChIKey is ZCHIDYZPRCQHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.HI/c1-2-3-4-5-8-14-9-6-7-11(10-14)12(13)15;/h6-7,9-10H,2-5,8H2,1H3,(H-,13,15);1H.
What are the key properties of 1-hexylpyridin-1-ium-3-carboxamide iodide?
1-hexylpyridin-1-ium-3-carboxamide iodide has a molecular weight of 334.20 g/mol, XLogP of -1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyridin-1-ium-3-carboxamide iodide is sourced from PubChem (CID 10520679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).