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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium

C66H89N10+5 — CID 157337432

IUPAC1,2-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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium
SMILESC.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
InChIInChI=1S/C14H19N2.3C13H17N2.C12H15N2.CH4/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;1H4/q5*+1;
InChIKeyBFZPKPFQADNCSD-UHFFFAOYSA-N
MW1022.51 g/mol
LogP10.52
Rot. Bonds10

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;methane;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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium (PubChem CID 157337432) has the molecular formula C66H89N10+5 and a molecular weight of 1022.51 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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name1,2-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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium
PubChem CID157337432
Molecular FormulaC66H89N10+5
Molecular Weight1022.51 g/mol
Exact Mass1021.72
IUPAC Name1,2-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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium
SMILESC.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
InChIInChI=1S/C14H19N2.3C13H17N2.C12H15N2.CH4/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;1H4/q5*+1;
InChIKeyBFZPKPFQADNCSD-UHFFFAOYSA-N
XLogP10.52
TPSA44.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.51
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 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;methane;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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium (CID 157337432) 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;methane;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;methane;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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium is C.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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium?
The InChIKey is BFZPKPFQADNCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2.3C13H17N2.C12H15N2.CH4/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;1H4/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;methane;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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium has a molecular weight of 1022.51 g/mol, XLogP of 10.52, 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;methane;1-methyl-3-[(3-methylphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 157337432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).