1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride

C20H17BrClN3O — CID 2848962

IUPAC1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
SMILESO=C(NN=Cc1ccc(Br)cc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C20H16BrN3O.ClH/c21-19-10-8-16(9-11-19)13-22-23-20(25)18-7-4-12-24(15-18)14-17-5-2-1-3-6-17;/h1-13,15H,14H2;1H
InChIKeyGPUIBTNDCXCGNA-UHFFFAOYSA-N
MW430.73 g/mol
LogP0.55
Rot. Bonds5

About 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride

1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride (PubChem CID 2848962) has the molecular formula C20H17BrClN3O and a molecular weight of 430.73 g/mol. Its IUPAC name is 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
PubChem CID2848962
Molecular FormulaC20H17BrClN3O
Molecular Weight430.73 g/mol
Exact Mass429.02
IUPAC Name1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
SMILESO=C(NN=Cc1ccc(Br)cc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C20H16BrN3O.ClH/c21-19-10-8-16(9-11-19)13-22-23-20(25)18-7-4-12-24(15-18)14-17-5-2-1-3-6-17;/h1-13,15H,14H2;1H
InChIKeyGPUIBTNDCXCGNA-UHFFFAOYSA-N
XLogP0.55
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 136632835
1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 5334022
1-benzyl-N-[(Z)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 136661281
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 1361011
4-bromo-N-[(4-ethylphenyl)methylideneamino]benzamide
CID 725933
1-(2-hydroxyethyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 126460344
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide;hydroiodide
CID 126957688
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide
CID 5334007
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
3-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 6905426

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride (CID 2848962) is 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride is O=C(NN=Cc1ccc(Br)cc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-].
What is the InChIKey of 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is GPUIBTNDCXCGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O.ClH/c21-19-10-8-16(9-11-19)13-22-23-20(25)18-7-4-12-24(15-18)14-17-5-2-1-3-6-17;/h1-13,15H,14H2;1H.
What are the key properties of 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride?
1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 430.73 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 2848962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).