2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone

C25H24N3O+ — CID 3431811

IUPAC2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccc(-c4ccccc4)cc3)n(C)c2N)cc1
InChIInChI=1S/C25H23N3O/c1-18-8-10-22(11-9-18)24(29)17-28-16-23(27(2)25(28)26)21-14-12-20(13-15-21)19-6-4-3-5-7-19/h3-16,26H,17H2,1-2H3/p+1
InChIKeyAKCWIEQAHKHASJ-UHFFFAOYSA-O
MW382.49 g/mol
LogP4.42
Rot. Bonds5

About 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone

2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone (PubChem CID 3431811) has the molecular formula C25H24N3O+ and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
PubChem CID3431811
Molecular FormulaC25H24N3O+
Molecular Weight382.49 g/mol
Exact Mass382.19
IUPAC Name2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2cc(-c3ccc(-c4ccccc4)cc3)n(C)c2N)cc1
InChIInChI=1S/C25H23N3O/c1-18-8-10-22(11-9-18)24(29)17-28-16-23(27(2)25(28)26)21-14-12-20(13-15-21)19-6-4-3-5-7-19/h3-16,26H,17H2,1-2H3/p+1
InChIKeyAKCWIEQAHKHASJ-UHFFFAOYSA-O
XLogP4.42
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.42
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-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone (CID 3431811) is 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[n+]2cc(-c3ccc(-c4ccccc4)cc3)n(C)c2N)cc1.
What is the InChIKey of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
The InChIKey is AKCWIEQAHKHASJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23N3O/c1-18-8-10-22(11-9-18)24(29)17-28-16-23(27(2)25(28)26)21-14-12-20(13-15-21)19-6-4-3-5-7-19/h3-16,26H,17H2,1-2H3/p+1.
What are the key properties of 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone?
2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone has a molecular weight of 382.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-methyl-4-(4-phenylphenyl)imidazol-1-ium-1-yl]-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 3431811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).