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

C19H19BrN3O+ — CID 3684478

IUPAC2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n(C)c2N)cc1
InChIInChI=1S/C19H18BrN3O/c1-13-3-5-15(6-4-13)18(24)12-23-11-17(22(2)19(23)21)14-7-9-16(20)10-8-14/h3-11,21H,12H2,1-2H3/p+1
InChIKeyWYZZRTZEGJFRPI-UHFFFAOYSA-O
MW385.29 g/mol
LogP3.52
Rot. Bonds4

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

2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 3684478) has the molecular formula C19H19BrN3O+ and a molecular weight of 385.29 g/mol. Its IUPAC name is 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID3684478
Molecular FormulaC19H19BrN3O+
Molecular Weight385.29 g/mol
Exact Mass384.07
IUPAC Name2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n(C)c2N)cc1
InChIInChI=1S/C19H18BrN3O/c1-13-3-5-15(6-4-13)18(24)12-23-11-17(22(2)19(23)21)14-7-9-16(20)10-8-14/h3-11,21H,12H2,1-2H3/p+1
InChIKeyWYZZRTZEGJFRPI-UHFFFAOYSA-O
XLogP3.52
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 53.52
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-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone (CID 3684478) is 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n(C)c2N)cc1.
What is the InChIKey of 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is WYZZRTZEGJFRPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18BrN3O/c1-13-3-5-15(6-4-13)18(24)12-23-11-17(22(2)19(23)21)14-7-9-16(20)10-8-14/h3-11,21H,12H2,1-2H3/p+1.
What are the key properties of 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 385.29 g/mol, XLogP of 3.52, 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-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 3684478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).