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

C12H15N2+ — CID 21040655

IUPAC1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccc(Cn2cc[n+](C)c2)cc1
InChIInChI=1S/C12H15N2/c1-11-3-5-12(6-4-11)9-14-8-7-13(2)10-14/h3-8,10H,9H2,1-2H3/q+1
InChIKeyJWDNJHUUAODKBK-UHFFFAOYSA-N
MW187.27 g/mol
LogP1.67
Rot. Bonds2

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

1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium (PubChem CID 21040655) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
PubChem CID21040655
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Name1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccc(Cn2cc[n+](C)c2)cc1
InChIInChI=1S/C12H15N2/c1-11-3-5-12(6-4-11)9-14-8-7-13(2)10-14/h3-8,10H,9H2,1-2H3/q+1
InChIKeyJWDNJHUUAODKBK-UHFFFAOYSA-N
XLogP1.67
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium?
The IUPAC name of 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium (CID 21040655) is 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium.
What is the SMILES notation for 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium?
The canonical SMILES for 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium is Cc1ccc(Cn2cc[n+](C)c2)cc1.
What is the InChIKey of 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium?
The InChIKey is JWDNJHUUAODKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2/c1-11-3-5-12(6-4-11)9-14-8-7-13(2)10-14/h3-8,10H,9H2,1-2H3/q+1.
What are the key properties of 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium?
1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium has a molecular weight of 187.27 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 21040655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).