1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide

C20H16BrCl2NO — CID 44788768

IUPAC1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H16Cl2NO.BrH/c21-18-5-1-15(2-6-18)13-16-9-11-23(12-10-16)14-20(24)17-3-7-19(22)8-4-17;/h1-12H,13-14H2;1H/q+1;/p-1
InChIKeyYOJZQNDSTIOAQB-UHFFFAOYSA-M
MW437.16 g/mol
LogP1.76
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide

1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide (PubChem CID 44788768) has the molecular formula C20H16BrCl2NO and a molecular weight of 437.16 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
PubChem CID44788768
Molecular FormulaC20H16BrCl2NO
Molecular Weight437.16 g/mol
Exact Mass434.98
IUPAC Name1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide
SMILESO=C(C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1.[Br-]
InChIInChI=1S/C20H16Cl2NO.BrH/c21-18-5-1-15(2-6-18)13-16-9-11-23(12-10-16)14-20(24)17-3-7-19(22)8-4-17;/h1-12H,13-14H2;1H/q+1;/p-1
InChIKeyYOJZQNDSTIOAQB-UHFFFAOYSA-M
XLogP1.76
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.16
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 44723848
2-(4-benzylpyridin-1-ium-1-yl)-1-(4-iodophenyl)ethanone bromide
CID 71675343
1-(4-bromophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone chloride
CID 88818973
1-(4-chlorophenyl)-2-(4-phenylmethoxypyridin-1-ium-1-yl)ethanone bromide
CID 87226681
1-(4-chlorophenyl)-2-[4-(hydroxyiminomethyl)pyridin-1-ium-1-yl]ethanone
CID 137228567
1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8877072
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
2-(4-chloropyridin-1-ium-1-yl)-1-(4-nitrophenyl)ethanone
CID 54375316
1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 2313031
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide (CID 44788768) is 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide is O=C(C[n+]1ccc(Cc2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1.[Br-].
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide?
The InChIKey is YOJZQNDSTIOAQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16Cl2NO.BrH/c21-18-5-1-15(2-6-18)13-16-9-11-23(12-10-16)14-20(24)17-3-7-19(22)8-4-17;/h1-12H,13-14H2;1H/q+1;/p-1.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide?
1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide has a molecular weight of 437.16 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[(4-chlorophenyl)methyl]pyridin-1-ium-1-yl]ethanone bromide is sourced from PubChem (CID 44788768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).