2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide

C19H19BrClN3O — CID 163327310

IUPAC2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cc(-c3cccc(Cl)c3)n(C)c2N)cc1.[Br-]
InChIInChI=1S/C19H18ClN3O.BrH/c1-13-6-8-14(9-7-13)18(24)12-23-11-17(22(2)19(23)21)15-4-3-5-16(20)10-15;/h3-11,21H,12H2,1-2H3;1H
InChIKeyAEVIQBYYGIMLGV-UHFFFAOYSA-N
MW420.74 g/mol
LogP0.41
Rot. Bonds4

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

2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide (PubChem CID 163327310) has the molecular formula C19H19BrClN3O and a molecular weight of 420.74 g/mol. Its IUPAC name is 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide.

Molecular Properties

Compound Name2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
PubChem CID163327310
Molecular FormulaC19H19BrClN3O
Molecular Weight420.74 g/mol
Exact Mass419.04
IUPAC Name2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide
SMILESCc1ccc(C(=O)C[n+]2cc(-c3cccc(Cl)c3)n(C)c2N)cc1.[Br-]
InChIInChI=1S/C19H18ClN3O.BrH/c1-13-6-8-14(9-7-13)18(24)12-23-11-17(22(2)19(23)21)15-4-3-5-16(20)10-15;/h3-11,21H,12H2,1-2H3;1H
InChIKeyAEVIQBYYGIMLGV-UHFFFAOYSA-N
XLogP0.41
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 50.41
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-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The IUPAC name of 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide (CID 163327310) is 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide.
What is the SMILES notation for 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The canonical SMILES for 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide is Cc1ccc(C(=O)C[n+]2cc(-c3cccc(Cl)c3)n(C)c2N)cc1.[Br-].
What is the InChIKey of 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
The InChIKey is AEVIQBYYGIMLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O.BrH/c1-13-6-8-14(9-7-13)18(24)12-23-11-17(22(2)19(23)21)15-4-3-5-16(20)10-15;/h3-11,21H,12H2,1-2H3;1H.
What are the key properties of 2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide?
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone bromide has a molecular weight of 420.74 g/mol, XLogP of 0.41, 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-(4-methylphenyl)ethanone bromide is sourced from PubChem (CID 163327310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).