N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride

C18H22BrClN2O — CID 43001070

IUPACN-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride
SMILESCCC(CC)c1cc[n+](CC(=O)Nc2cccc(Br)c2)cc1.[Cl-]
InChIInChI=1S/C18H21BrN2O.ClH/c1-3-14(4-2)15-8-10-21(11-9-15)13-18(22)20-17-7-5-6-16(19)12-17;/h5-12,14H,3-4,13H2,1-2H3;1H
InChIKeyAWQCDZVEJLFZFG-UHFFFAOYSA-N
MW397.74 g/mol
LogP1.28
Rot. Bonds6

About N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride

N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride (PubChem CID 43001070) has the molecular formula C18H22BrClN2O and a molecular weight of 397.74 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride
PubChem CID43001070
Molecular FormulaC18H22BrClN2O
Molecular Weight397.74 g/mol
Exact Mass396.06
IUPAC NameN-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride
SMILESCCC(CC)c1cc[n+](CC(=O)Nc2cccc(Br)c2)cc1.[Cl-]
InChIInChI=1S/C18H21BrN2O.ClH/c1-3-14(4-2)15-8-10-21(11-9-15)13-18(22)20-17-7-5-6-16(19)12-17;/h5-12,14H,3-4,13H2,1-2H3;1H
InChIKeyAWQCDZVEJLFZFG-UHFFFAOYSA-N
XLogP1.28
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.74
LogP ≤ 51.28
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-(3-methylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878092
N-(3-acetylphenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878078
N-(3-bromophenyl)-2-(4-propylpyridin-1-ium-1-yl)acetamide
CID 8877610
N-[3-(diethylsulfamoyl)phenyl]-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878198
N-(3,4-difluorophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide
CID 8878109
(2R)-N-(3-bromophenyl)-2-methylbutanamide
CID 670010
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
CID 134357858
N-(3-bromophenyl)-2-(2-methylbutylamino)acetamide
CID 62693083
N-(3-bromophenyl)-2-(diethylamino)acetamide
CID 975030
N-[2-(3-bromoanilino)-2-oxoethyl]propanamide
CID 113000509
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
N-(3-bromophenyl)-3-(ethylamino)butanamide
CID 62838058

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride?
The IUPAC name of N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride (CID 43001070) is N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride.
What is the SMILES notation for N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride?
The canonical SMILES for N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride is CCC(CC)c1cc[n+](CC(=O)Nc2cccc(Br)c2)cc1.[Cl-].
What is the InChIKey of N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride?
The InChIKey is AWQCDZVEJLFZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O.ClH/c1-3-14(4-2)15-8-10-21(11-9-15)13-18(22)20-17-7-5-6-16(19)12-17;/h5-12,14H,3-4,13H2,1-2H3;1H.
What are the key properties of N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride?
N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride has a molecular weight of 397.74 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-(4-pentan-3-ylpyridin-1-ium-1-yl)acetamide chloride is sourced from PubChem (CID 43001070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).