1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide

C13H14BrN3O — CID 135882393

IUPAC1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide
SMILESN/C(=N\O)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C13H13N3O.BrH/c14-13(15-17)12-6-8-16(9-7-12)10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H
InChIKeyRTRAEFRWWLLKQO-UHFFFAOYSA-N
MW308.18 g/mol
LogP-1.88
Rot. Bonds3

About 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide

1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide (PubChem CID 135882393) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide.

Molecular Properties

Compound Name1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide
PubChem CID135882393
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide
SMILESN/C(=N\O)c1cc[n+](Cc2ccccc2)cc1.[Br-]
InChIInChI=1S/C13H13N3O.BrH/c14-13(15-17)12-6-8-16(9-7-12)10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H
InChIKeyRTRAEFRWWLLKQO-UHFFFAOYSA-N
XLogP-1.88
TPSA62.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyridin-1-ium-4-carboxamide iodide
CID 19829097
1-benzylpyridin-1-ium-4-amine bromide
CID 17255915
N'-hydroxybenzenecarboximidamide
CID 142861747
N'-hydroxy-1-[4-[4-[(E)-N'-hydroxycarbamimidoyl]pyridin-1-ium-1-yl]but-2-ynyl]pyridin-1-ium-4-carboximidamide
CID 135719964
N'-hydroxybenzenecarboximidamide;pentahydrate
CID 174367022
1-benzylpyridin-1-ium;copper
CID 175162288
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
2-(1-benzylpyridin-1-ium-4-yl)ethanol
CID 153354325
tribromomethyl 1-benzylpyridin-1-ium-4-carboxylate
CID 139731194
1-benzylpyridin-1-ium;ethane
CID 90840399
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
2-benzylisoquinolin-2-ium bromide
CID 10968580

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide?
The IUPAC name of 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide (CID 135882393) is 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide.
What is the SMILES notation for 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide?
The canonical SMILES for 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide is N/C(=N\O)c1cc[n+](Cc2ccccc2)cc1.[Br-].
What is the InChIKey of 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide?
The InChIKey is RTRAEFRWWLLKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O.BrH/c14-13(15-17)12-6-8-16(9-7-12)10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H.
What are the key properties of 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide?
1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide has a molecular weight of 308.18 g/mol, XLogP of -1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N'-hydroxypyridin-1-ium-4-carboximidamide bromide is sourced from PubChem (CID 135882393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).