1-hexylpyridin-1-ium-3-carboximidate;hydrobromide

C12H19BrN2O — CID 138398928

IUPAC1-hexylpyridin-1-ium-3-carboximidate;hydrobromide
SMILESBr.[H]/N=C(\[O-])c1ccc[n+](CCCCCC)c1
InChIInChI=1S/C12H18N2O.BrH/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
InChIKeyYQSHWQWOEWRTRW-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.82
Rot. Bonds6

About 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide

1-hexylpyridin-1-ium-3-carboximidate;hydrobromide (PubChem CID 138398928) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide.

Molecular Properties

Compound Name1-hexylpyridin-1-ium-3-carboximidate;hydrobromide
PubChem CID138398928
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-hexylpyridin-1-ium-3-carboximidate;hydrobromide
SMILESBr.[H]/N=C(\[O-])c1ccc[n+](CCCCCC)c1
InChIInChI=1S/C12H18N2O.BrH/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
InChIKeyYQSHWQWOEWRTRW-UHFFFAOYSA-N
XLogP1.82
TPSA50.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-carboxyethyl)pyridin-1-ium-3-carboximidate;hydrobromide
CID 171375189
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
1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride
CID 138399202
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
nitro 1-dodecylpyridin-1-ium-3-carboxylate chloride
CID 13430590
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
(1-tetradecylpyridin-1-ium-3-yl)methanol
CID 11760839
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536

Frequently Asked Questions

What is the IUPAC name of 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide?
The IUPAC name of 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide (CID 138398928) is 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide.
What is the SMILES notation for 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide?
The canonical SMILES for 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide is Br.[H]/N=C(\[O-])c1ccc[n+](CCCCCC)c1.
What is the InChIKey of 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide?
The InChIKey is YQSHWQWOEWRTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.BrH/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-carboximidate;hydrobromide?
1-hexylpyridin-1-ium-3-carboximidate;hydrobromide has a molecular weight of 287.20 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylpyridin-1-ium-3-carboximidate;hydrobromide is sourced from PubChem (CID 138398928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).