2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone

C18H15Cl3N3O+ — CID 4280283

IUPAC2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
SMILESCn1c(-c2cccc(Cl)c2)c[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C18H14Cl3N3O/c1-23-16(11-3-2-4-13(19)7-11)9-24(18(23)22)10-17(25)12-5-6-14(20)15(21)8-12/h2-9,22H,10H2,1H3/p+1
InChIKeyKCOKOJUHCDEECG-UHFFFAOYSA-O
MW395.70 g/mol
LogP4.40
Rot. Bonds4

About 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone

2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone (PubChem CID 4280283) has the molecular formula C18H15Cl3N3O+ and a molecular weight of 395.70 g/mol. Its IUPAC name is 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
PubChem CID4280283
Molecular FormulaC18H15Cl3N3O+
Molecular Weight395.70 g/mol
Exact Mass394.03
IUPAC Name2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
SMILESCn1c(-c2cccc(Cl)c2)c[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1N
InChIInChI=1S/C18H14Cl3N3O/c1-23-16(11-3-2-4-13(19)7-11)9-24(18(23)22)10-17(25)12-5-6-14(20)15(21)8-12/h2-9,22H,10H2,1H3/p+1
InChIKeyKCOKOJUHCDEECG-UHFFFAOYSA-O
XLogP4.40
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.70
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 3604583
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
CID 163327310
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 3981667
2-(2-amino-3-methyl-4-phenylimidazol-1-ium-1-yl)-1-(4-phenylphenyl)ethanone
CID 4687253
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone
CID 4242965
2-[2-amino-4-(3-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 4535939
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(3-bromophenyl)ethanone bromide
CID 163327645
2-[2-amino-4-(4-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-chlorophenyl)ethanone bromide
CID 163327689
2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 5161191
1-(4-chlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1398854
2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]-1-(4-propan-2-ylphenyl)ethanone bromide
CID 44663628
2-(3-aminophenyl)-1-(3,4-dichlorophenyl)ethanone
CID 116577263

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone (CID 4280283) is 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone is Cn1c(-c2cccc(Cl)c2)c[n+](CC(=O)c2ccc(Cl)c(Cl)c2)c1N.
What is the InChIKey of 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is KCOKOJUHCDEECG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14Cl3N3O/c1-23-16(11-3-2-4-13(19)7-11)9-24(18(23)22)10-17(25)12-5-6-14(20)15(21)8-12/h2-9,22H,10H2,1H3/p+1.
What are the key properties of 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone?
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 395.70 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 4280283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).