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

C18H16Br2N3O+ — CID 4209454

IUPAC2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
SMILESCn1c(-c2ccc(Br)cc2)c[n+](CC(=O)c2ccc(Br)cc2)c1N
InChIInChI=1S/C18H15Br2N3O/c1-22-16(12-2-6-14(19)7-3-12)10-23(18(22)21)11-17(24)13-4-8-15(20)9-5-13/h2-10,21H,11H2,1H3/p+1
InChIKeyGDBBTJNBVNUBNN-UHFFFAOYSA-O
MW450.15 g/mol
LogP3.97
Rot. Bonds4

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

2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone (PubChem CID 4209454) has the molecular formula C18H16Br2N3O+ and a molecular weight of 450.15 g/mol. Its IUPAC name is 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
PubChem CID4209454
Molecular FormulaC18H16Br2N3O+
Molecular Weight450.15 g/mol
Exact Mass447.97
IUPAC Name2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
SMILESCn1c(-c2ccc(Br)cc2)c[n+](CC(=O)c2ccc(Br)cc2)c1N
InChIInChI=1S/C18H15Br2N3O/c1-22-16(12-2-6-14(19)7-3-12)10-23(18(22)21)11-17(24)13-4-8-15(20)9-5-13/h2-10,21H,11H2,1H3/p+1
InChIKeyGDBBTJNBVNUBNN-UHFFFAOYSA-O
XLogP3.97
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.15
LogP ≤ 53.97
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-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-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-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-(3,4-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-3-methyl-4-(3-nitrophenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
CID 4035735
2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-methylimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 163327664
2-[2-amino-4-(3-methoxyphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
CID 5098935
2-[2-amino-4-(3-chlorophenyl)-3-methylimidazol-1-ium-1-yl]-1-(3,4-dichlorophenyl)ethanone
CID 4280283

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone (CID 4209454) is 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone is Cn1c(-c2ccc(Br)cc2)c[n+](CC(=O)c2ccc(Br)cc2)c1N.
What is the InChIKey of 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
The InChIKey is GDBBTJNBVNUBNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15Br2N3O/c1-22-16(12-2-6-14(19)7-3-12)10-23(18(22)21)11-17(24)13-4-8-15(20)9-5-13/h2-10,21H,11H2,1H3/p+1.
What are the key properties of 2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone?
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone has a molecular weight of 450.15 g/mol, XLogP of 3.97, 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-bromophenyl)ethanone is sourced from PubChem (CID 4209454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).