N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide

C14H13BrIN3O — CID 5334007

IUPACN-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide
SMILESC[n+]1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1.[I-]
InChIInChI=1S/C14H12BrN3O.HI/c1-18-8-6-12(7-9-18)14(19)17-16-10-11-2-4-13(15)5-3-11;/h2-10H,1H3;1H
InChIKeyPDJKCOWEJXULAI-UHFFFAOYSA-N
MW446.09 g/mol
LogP-0.96
Rot. Bonds3

About N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide

N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide (PubChem CID 5334007) has the molecular formula C14H13BrIN3O and a molecular weight of 446.09 g/mol. Its IUPAC name is N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide.

Molecular Properties

Compound NameN-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide
PubChem CID5334007
Molecular FormulaC14H13BrIN3O
Molecular Weight446.09 g/mol
Exact Mass444.93
IUPAC NameN-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide
SMILESC[n+]1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1.[I-]
InChIInChI=1S/C14H12BrN3O.HI/c1-18-8-6-12(7-9-18)14(19)17-16-10-11-2-4-13(15)5-3-11;/h2-10H,1H3;1H
InChIKeyPDJKCOWEJXULAI-UHFFFAOYSA-N
XLogP-0.96
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.09
LogP ≤ 5-0.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide;hydroiodide
CID 126957688
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
4-bromo-N-[(4-ethylphenyl)methylideneamino]benzamide
CID 725933
4-bromo-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 7768186
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
4-bromo-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 5373596
1-benzyl-N-[(E)-(4-bromophenyl)methylideneamino]pyridin-1-ium-4-carboxamide
CID 5334022
N-[(Z)-(4-bromophenyl)methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126146513
4-hydroxy-N-[(E)-(4-hydroxyphenyl)methylideneamino]benzamide;methanol
CID 139076899
4-bromo-N-[(E)-(3-methylphenyl)methylideneamino]benzamide
CID 5332246
4-bromo-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5407444
N-[(4-bromophenyl)methylideneamino]-4-prop-2-enoxybenzamide
CID 4925636

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide?
The IUPAC name of N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide (CID 5334007) is N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide.
What is the SMILES notation for N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide?
The canonical SMILES for N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide is C[n+]1ccc(C(=O)N/N=C/c2ccc(Br)cc2)cc1.[I-].
What is the InChIKey of N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide?
The InChIKey is PDJKCOWEJXULAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O.HI/c1-18-8-6-12(7-9-18)14(19)17-16-10-11-2-4-13(15)5-3-11;/h2-10H,1H3;1H.
What are the key properties of N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide?
N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide has a molecular weight of 446.09 g/mol, XLogP of -0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-bromophenyl)methylideneamino]-1-methylpyridin-1-ium-4-carboxamide iodide is sourced from PubChem (CID 5334007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).