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

C20H17BrN3O+ — CID 5334022

IUPAC1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C20H16BrN3O/c21-19-8-6-16(7-9-19)14-22-23-20(25)18-10-12-24(13-11-18)15-17-4-2-1-3-5-17/h1-14H,15H2/p+1
InChIKeyGNRXVMZYMGRACJ-UHFFFAOYSA-O
MW395.28 g/mol
LogP3.55
Rot. Bonds5

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

1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide (PubChem CID 5334022) has the molecular formula C20H17BrN3O+ and a molecular weight of 395.28 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
PubChem CID5334022
Molecular FormulaC20H17BrN3O+
Molecular Weight395.28 g/mol
Exact Mass394.05
IUPAC Name1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
SMILESO=C(N/N=C/c1ccc(Br)cc1)c1cc[n+](Cc2ccccc2)cc1
InChIInChI=1S/C20H16BrN3O/c21-19-8-6-16(7-9-19)14-22-23-20(25)18-10-12-24(13-11-18)15-17-4-2-1-3-5-17/h1-14H,15H2/p+1
InChIKeyGNRXVMZYMGRACJ-UHFFFAOYSA-O
XLogP3.55
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.28
LogP ≤ 53.55
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-[(Z)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 136661281
1-benzyl-N-[(4-bromophenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 2848962
1-benzyl-N-[(4-phenylmethoxyphenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 1361011
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
4-bromo-N-[(4-ethylphenyl)methylideneamino]benzamide
CID 725933
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
1-benzyl-N-[(E)-(4-hydroxyphenyl)methylideneamino]pyridin-1-ium-3-carboxamide chloride
CID 136632835
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
N-[(4-bromophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 3788046
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide (CID 5334022) is 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide is O=C(N/N=C/c1ccc(Br)cc1)c1cc[n+](Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
The InChIKey is GNRXVMZYMGRACJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H16BrN3O/c21-19-8-6-16(7-9-19)14-22-23-20(25)18-10-12-24(13-11-18)15-17-4-2-1-3-5-17/h1-14H,15H2/p+1.
What are the key properties of 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide?
1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide has a molecular weight of 395.28 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 5334022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).