1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium

C13H17N2+ — CID 122513788

IUPAC1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccc(Cn2cc[n+](C)c2C)cc1
InChIInChI=1S/C13H17N2/c1-11-4-6-13(7-5-11)10-15-9-8-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1
InChIKeyAFXCFLUNQLKEKT-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.98
Rot. Bonds2

About 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium

1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium (PubChem CID 122513788) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
PubChem CID122513788
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccc(Cn2cc[n+](C)c2C)cc1
InChIInChI=1S/C13H17N2/c1-11-4-6-13(7-5-11)10-15-9-8-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1
InChIKeyAFXCFLUNQLKEKT-UHFFFAOYSA-N
XLogP1.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(4-methylphenyl)methyl]imidazol-1-ium?
The IUPAC name of 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium (CID 122513788) is 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium is Cc1ccc(Cn2cc[n+](C)c2C)cc1.
What is the InChIKey of 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium?
The InChIKey is AFXCFLUNQLKEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-11-4-6-13(7-5-11)10-15-9-8-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1.
What are the key properties of 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium?
1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium has a molecular weight of 201.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(4-methylphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 122513788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).