N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate

C21H20BrClN2O3 — CID 45050777

IUPACN-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate
SMILESCC(C(=O)c1ccc(Cl)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1.O.[Br-]
InChIInChI=1S/C21H17ClN2O2.BrH.H2O/c1-15(20(25)16-9-11-18(22)12-10-16)24-13-5-8-19(14-24)23-21(26)17-6-3-2-4-7-17;;/h2-15H,1H3;1H;1H2
InChIKeyNLLGVVLLCQOJHB-UHFFFAOYSA-N
MW463.76 g/mol
LogP0.50
Rot. Bonds5

About N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate

N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate (PubChem CID 45050777) has the molecular formula C21H20BrClN2O3 and a molecular weight of 463.76 g/mol. Its IUPAC name is N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate.

Molecular Properties

Compound NameN-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate
PubChem CID45050777
Molecular FormulaC21H20BrClN2O3
Molecular Weight463.76 g/mol
Exact Mass462.03
IUPAC NameN-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate
SMILESCC(C(=O)c1ccc(Cl)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1.O.[Br-]
InChIInChI=1S/C21H17ClN2O2.BrH.H2O/c1-15(20(25)16-9-11-18(22)12-10-16)24-13-5-8-19(14-24)23-21(26)17-6-3-2-4-7-17;;/h2-15H,1H3;1H;1H2
InChIKeyNLLGVVLLCQOJHB-UHFFFAOYSA-N
XLogP0.50
TPSA81.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.76
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)benzamide;hydrochloride
CID 139912610
1-(4-bromophenyl)-2-(3-bromopyridin-1-ium-1-yl)propan-1-one;hydrate;hydrobromide
CID 126959424
N-(4-anilinophenyl)-4-chlorobenzamide
CID 681104
1-phenyl-2-pyridin-1-ium-1-ylpropan-1-one perchlorate
CID 14709348
N-[4-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 1100705
(2S)-2-(3-acetylpyridin-1-ium-1-yl)-N-phenylpropanamide
CID 8830820
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylpropan-1-one;bromide;hydrate
CID 44721827
4-chloro-N-(1-chloro-2-oxo-2-phenylethyl)benzamide
CID 15497672
2-(4-chloroanilino)-1-phenylpropan-1-one
CID 14026529
N-(3-chlorophenyl)-4-propan-2-ylbenzamide
CID 1406456
N-(4-benzamido-3-methylphenyl)-4-chlorobenzamide
CID 1365594
benzamide;1-chloro-4-methylbenzene;methane;N-(4-methylphenyl)benzamide
CID 158954250

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate?
The IUPAC name of N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate (CID 45050777) is N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate.
What is the SMILES notation for N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate?
The canonical SMILES for N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate is CC(C(=O)c1ccc(Cl)cc1)[n+]1cccc(NC(=O)c2ccccc2)c1.O.[Br-].
What is the InChIKey of N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate?
The InChIKey is NLLGVVLLCQOJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2.BrH.H2O/c1-15(20(25)16-9-11-18(22)12-10-16)24-13-5-8-19(14-24)23-21(26)17-6-3-2-4-7-17;;/h2-15H,1H3;1H;1H2.
What are the key properties of N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate?
N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate has a molecular weight of 463.76 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-chlorophenyl)-1-oxopropan-2-yl]pyridin-1-ium-3-yl]benzamide;bromide;hydrate is sourced from PubChem (CID 45050777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).