1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium

C65H85N10+5 — CID 160505355

About 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium

1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium (PubChem CID 160505355) has the molecular formula C65H85N10+5 and a molecular weight of 1006.46 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium
• PubChem CID: 160505355
• Molecular Formula: C65H85N10+5
• Molecular Weight: 1006.46 g/mol
• Exact Mass: 1005.69
• IUPAC Name: 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium
• SMILES: Cc1cc(C)cc(Cn2cc[n+](C)c2)c1.Cc1cc(C)cc(Cn2cc[n+](C)c2C)c1.Cc1cccc(Cn2cc[n+](C)c2)c1.Cc1cccc(Cn2cc[n+](C)c2C)c1.Cc1ccccc1Cn1cc[n+](C)c1C
• InChI: InChI=1S/C14H19N2.3C13H17N2.C12H15N2/c1-11-7-12(2)9-14(8-11)10-16-6-5-15(4)13(16)3;1-11-6-12(2)8-13(7-11)9-15-5-4-14(3)10-15;1-11-5-4-6-13(9-11)10-15-8-7-14(3)12(15)2;1-11-6-4-5-7-13(11)10-15-9-8-14(3)12(15)2;1-11-4-3-5-12(8-11)9-14-7-6-13(2)10-14/h5-9H,10H2,1-4H3;4-8,10H,9H2,1-3H3;2*4-9H,10H2,1-3H3;3-8,10H,9H2,1-2H3/q5*+1
• InChIKey: QSIBRAQAQFUSOO-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 44.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.46
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium?

The IUPAC name of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium (CID 160505355) is 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium.

What is the SMILES notation for 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium?

The canonical SMILES for 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium is Cc1cc(C)cc(Cn2cc[n+](C)c2)c1.Cc1cc(C)cc(Cn2cc[n+](C)c2C)c1.Cc1cccc(Cn2cc[n+](C)c2)c1.Cc1cccc(Cn2cc[n+](C)c2C)c1.Cc1ccccc1Cn1cc[n+](C)c1C.

What is the InChIKey of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium?

The InChIKey is QSIBRAQAQFUSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2.3C13H17N2.C12H15N2/c1-11-7-12(2)9-14(8-11)10-16-6-5-15(4)13(16)3;1-11-6-12(2)8-13(7-11)9-15-5-4-14(3)10-15;1-11-5-4-6-13(9-11)10-15-8-7-14(3)12(15)2;1-11-6-4-5-7-13(11)10-15-9-8-14(3)12(15)2;1-11-4-3-5-12(8-11)9-14-7-6-13(2)10-14/h5-9H,10H2,1-4H3;4-8,10H,9H2,1-3H3;2*4-9H,10H2,1-3H3;3-8,10H,9H2,1-2H3/q5*+1.

What are the key properties of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium?

1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium has a molecular weight of 1006.46 g/mol, XLogP of 9.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium;1,2-dimethyl-3-[(3-methylphenyl)methyl]imidazol-1-ium;1-[(3,5-dimethylphenyl)methyl]-2,3-dimethylimidazol-3-ium;1-[(3,5-dimethylphenyl)methyl]-3-methylimidazol-3-ium;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 160505355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).