1-propylpyridin-1-ium-3-carboxamide bromide

C9H13BrN2O — CID 12761071

IUPAC1-propylpyridin-1-ium-3-carboxamide bromide
SMILESCCC[n+]1cccc(C(N)=O)c1.[Br-]
InChIInChI=1S/C9H12N2O.BrH/c1-2-5-11-6-3-4-8(7-11)9(10)12;/h3-4,6-7H,2,5H2,1H3,(H-,10,12);1H
InChIKeyUQUPGRHWORGUHW-UHFFFAOYSA-N
MW245.12 g/mol
LogP-2.51
Rot. Bonds3

About 1-propylpyridin-1-ium-3-carboxamide bromide

1-propylpyridin-1-ium-3-carboxamide bromide (PubChem CID 12761071) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-propylpyridin-1-ium-3-carboxamide bromide.

Molecular Properties

Compound Name1-propylpyridin-1-ium-3-carboxamide bromide
PubChem CID12761071
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name1-propylpyridin-1-ium-3-carboxamide bromide
SMILESCCC[n+]1cccc(C(N)=O)c1.[Br-]
InChIInChI=1S/C9H12N2O.BrH/c1-2-5-11-6-3-4-8(7-11)9(10)12;/h3-4,6-7H,2,5H2,1H3,(H-,10,12);1H
InChIKeyUQUPGRHWORGUHW-UHFFFAOYSA-N
XLogP-2.51
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-hexylpyridin-1-ium-3-carboxamide iodide
CID 10520679
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
2-(3-carbamoylpyridin-1-ium-1-yl)ethyl 2-propan-2-ylpentanoate iodide
CID 23126884
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
1-[2-(4-methoxyphenoxy)ethyl]pyridin-1-ium-3-carboxamide
CID 7529007
1-[2-[[(E)-2-carbamoylpent-2-enylidene]amino]ethyl]pyridin-1-ium-3-carboxamide
CID 123289092
1-[(2,6-dichlorophenyl)methyl]pyridin-1-ium-3-carboxamide bromide
CID 71354489
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007433

Frequently Asked Questions

What is the IUPAC name of 1-propylpyridin-1-ium-3-carboxamide bromide?
The IUPAC name of 1-propylpyridin-1-ium-3-carboxamide bromide (CID 12761071) is 1-propylpyridin-1-ium-3-carboxamide bromide.
What is the SMILES notation for 1-propylpyridin-1-ium-3-carboxamide bromide?
The canonical SMILES for 1-propylpyridin-1-ium-3-carboxamide bromide is CCC[n+]1cccc(C(N)=O)c1.[Br-].
What is the InChIKey of 1-propylpyridin-1-ium-3-carboxamide bromide?
The InChIKey is UQUPGRHWORGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O.BrH/c1-2-5-11-6-3-4-8(7-11)9(10)12;/h3-4,6-7H,2,5H2,1H3,(H-,10,12);1H.
What are the key properties of 1-propylpyridin-1-ium-3-carboxamide bromide?
1-propylpyridin-1-ium-3-carboxamide bromide has a molecular weight of 245.12 g/mol, XLogP of -2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpyridin-1-ium-3-carboxamide bromide is sourced from PubChem (CID 12761071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).