1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide

C14H15BrN2O — CID 171374505

IUPAC1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide
SMILESBr.[H]/N=C(\[O-])c1ccc(C)[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H14N2O.BrH/c1-11-7-8-13(14(15)17)10-16(11)9-12-5-3-2-4-6-12;/h2-8,10H,9H2,1H3,(H-,15,17);1H
InChIKeyBUVVLBYYWMZQBR-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.59
Rot. Bonds3

About 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide

1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide (PubChem CID 171374505) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide.

Molecular Properties

Compound Name1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide
PubChem CID171374505
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide
SMILESBr.[H]/N=C(\[O-])c1ccc(C)[n+](Cc2ccccc2)c1
InChIInChI=1S/C14H14N2O.BrH/c1-11-7-8-13(14(15)17)10-16(11)9-12-5-3-2-4-6-12;/h2-8,10H,9H2,1H3,(H-,15,17);1H
InChIKeyBUVVLBYYWMZQBR-UHFFFAOYSA-N
XLogP1.59
TPSA50.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzylquinolin-1-ium-3-carboximidate;hydrochloride
CID 171374928
1-benzyl-5-methoxy-2-methylpyridin-1-ium
CID 100989796
1-benzyl-2-methylpyridin-1-ium;hydroiodide
CID 126958075
2-phenylethanimidate
CID 23369568
1-methylpyridin-1-ium-4-carboximidate
CID 24984335
benzene-1,4-dicarboximidate;iron(2+);hydrochloride
CID 175040319
1-hexylpyridin-1-ium-3-carboximidate;hydrobromide
CID 138398928
1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride
CID 138399202
1-benzyl-2,6-dimethylpyridin-1-ium
CID 67849381
1-[(2,6-dichlorophenyl)methyl]-6-methylpyridin-1-ium-3-carboxamide
CID 13227261
2-phenylethanimidamide
CID 27787
2-benzyl-3-bromoisoquinolin-2-ium
CID 139739368

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide?
The IUPAC name of 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide (CID 171374505) is 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide.
What is the SMILES notation for 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide?
The canonical SMILES for 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide is Br.[H]/N=C(\[O-])c1ccc(C)[n+](Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide?
The InChIKey is BUVVLBYYWMZQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.BrH/c1-11-7-8-13(14(15)17)10-16(11)9-12-5-3-2-4-6-12;/h2-8,10H,9H2,1H3,(H-,15,17);1H.
What are the key properties of 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide?
1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide has a molecular weight of 307.19 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-methylpyridin-1-ium-3-carboximidate;hydrobromide is sourced from PubChem (CID 171374505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).