2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone

C20H22N3O+ — CID 3625148

IUPAC2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(-c2c[n+](CC(=O)c3ccccc3)c(N)n2C)cc1C
InChIInChI=1S/C20H21N3O/c1-14-9-10-17(11-15(14)2)18-12-23(20(21)22(18)3)13-19(24)16-7-5-4-6-8-16/h4-12,21H,13H2,1-3H3/p+1
InChIKeyCRVWBMQWCOXIHT-UHFFFAOYSA-O
MW320.42 g/mol
LogP3.06
Rot. Bonds4

About 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone

2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone (PubChem CID 3625148) has the molecular formula C20H22N3O+ and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
PubChem CID3625148
Molecular FormulaC20H22N3O+
Molecular Weight320.42 g/mol
Exact Mass320.18
IUPAC Name2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone
SMILESCc1ccc(-c2c[n+](CC(=O)c3ccccc3)c(N)n2C)cc1C
InChIInChI=1S/C20H21N3O/c1-14-9-10-17(11-15(14)2)18-12-23(20(21)22(18)3)13-19(24)16-7-5-4-6-8-16/h4-12,21H,13H2,1-3H3/p+1
InChIKeyCRVWBMQWCOXIHT-UHFFFAOYSA-O
XLogP3.06
TPSA51.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 53.06
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-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
The IUPAC name of 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone (CID 3625148) is 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone.
What is the SMILES notation for 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
The canonical SMILES for 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone is Cc1ccc(-c2c[n+](CC(=O)c3ccccc3)c(N)n2C)cc1C.
What is the InChIKey of 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
The InChIKey is CRVWBMQWCOXIHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N3O/c1-14-9-10-17(11-15(14)2)18-12-23(20(21)22(18)3)13-19(24)16-7-5-4-6-8-16/h4-12,21H,13H2,1-3H3/p+1.
What are the key properties of 2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone?
2-[2-amino-4-(3,4-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone has a molecular weight of 320.42 g/mol, XLogP of 3.06, 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-dimethylphenyl)-3-methylimidazol-1-ium-1-yl]-1-phenylethanone is sourced from PubChem (CID 3625148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).