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

C18H15BrCl2N3O+ — CID 3981667

IUPAC2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
SMILESCn1c(-c2ccc(Cl)c(Cl)c2)c[n+](CC(=O)c2ccc(Br)cc2)c1N
InChIInChI=1S/C18H14BrCl2N3O/c1-23-16(12-4-7-14(20)15(21)8-12)9-24(18(23)22)10-17(25)11-2-5-13(19)6-3-11/h2-9,22H,10H2,1H3/p+1
InChIKeyDEHDQMOQBSXOGR-UHFFFAOYSA-O
MW440.15 g/mol
LogP4.51
Rot. Bonds4

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

2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone (PubChem CID 3981667) has the molecular formula C18H15BrCl2N3O+ and a molecular weight of 440.15 g/mol. Its IUPAC name is 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
PubChem CID3981667
Molecular FormulaC18H15BrCl2N3O+
Molecular Weight440.15 g/mol
Exact Mass437.98
IUPAC Name2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
SMILESCn1c(-c2ccc(Cl)c(Cl)c2)c[n+](CC(=O)c2ccc(Br)cc2)c1N
InChIInChI=1S/C18H14BrCl2N3O/c1-23-16(12-4-7-14(20)15(21)8-12)9-24(18(23)22)10-17(25)11-2-5-13(19)6-3-11/h2-9,22H,10H2,1H3/p+1
InChIKeyDEHDQMOQBSXOGR-UHFFFAOYSA-O
XLogP4.51
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.15
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone (CID 3981667) is 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone is Cn1c(-c2ccc(Cl)c(Cl)c2)c[n+](CC(=O)c2ccc(Br)cc2)c1N.
What is the InChIKey of 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
The InChIKey is DEHDQMOQBSXOGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H14BrCl2N3O/c1-23-16(12-4-7-14(20)15(21)8-12)9-24(18(23)22)10-17(25)11-2-5-13(19)6-3-11/h2-9,22H,10H2,1H3/p+1.
What are the key properties of 2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
2-[2-amino-4-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone has a molecular weight of 440.15 g/mol, XLogP of 4.51, 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-(3,4-dichlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 3981667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).