4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide

C14H14BrN2O+ — CID 10566473

IUPAC4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide
SMILESCCc1cc[n+](NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrN2O/c1-2-11-7-9-17(10-8-11)16-14(18)12-3-5-13(15)6-4-12/h3-10H,2H2,1H3/p+1
InChIKeyWVWYNNJBBAYOPN-UHFFFAOYSA-O
MW306.18 g/mol
LogP2.68
Rot. Bonds3

About 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide

4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide (PubChem CID 10566473) has the molecular formula C14H14BrN2O+ and a molecular weight of 306.18 g/mol. Its IUPAC name is 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide
PubChem CID10566473
Molecular FormulaC14H14BrN2O+
Molecular Weight306.18 g/mol
Exact Mass305.03
IUPAC Name4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide
SMILESCCc1cc[n+](NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H13BrN2O/c1-2-11-7-9-17(10-8-11)16-14(18)12-3-5-13(15)6-4-12/h3-10H,2H2,1H3/p+1
InChIKeyWVWYNNJBBAYOPN-UHFFFAOYSA-O
XLogP2.68
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylpyridin-1-ium-1-yl)-4-fluorobenzamide
CID 10728971
4-tert-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzamide
CID 10493186
N-[(4-bromophenyl)methyl]-4-ethylbenzamide
CID 61400403
ethane;4-ethyl-N-hydroxybenzamide
CID 142831550
4-bromo-N-[(4-ethylphenyl)methylideneamino]benzamide
CID 725933
1-bromo-4-ethylbenzene
CID 15313
1-(4-bromophenyl)-2-(4-ethylanilino)ethanone
CID 110823643
(E)-1-(4-bromophenyl)-3-(4-ethylphenyl)prop-2-en-1-one
CID 19541409
1-bromo-4-ethylbenzene;N-methylmethanamine
CID 143984882
ethane;4-ethyl-N-propylbenzamide
CID 142831348
N'-[2-(4-bromophenyl)sulfanylpropanoyl]-4-ethylbenzohydrazide
CID 55825014
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
The IUPAC name of 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide (CID 10566473) is 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
The canonical SMILES for 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide is CCc1cc[n+](NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
The InChIKey is WVWYNNJBBAYOPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13BrN2O/c1-2-11-7-9-17(10-8-11)16-14(18)12-3-5-13(15)6-4-12/h3-10H,2H2,1H3/p+1.
What are the key properties of 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide?
4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide has a molecular weight of 306.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-ethylpyridin-1-ium-1-yl)benzamide is sourced from PubChem (CID 10566473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).