1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid

C12H15N2O2+ — CID 58307869

IUPAC1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
SMILESC[N+]1=C(C(=O)O)N(Cc2ccccc2)CC1
InChIInChI=1S/C12H14N2O2/c1-13-7-8-14(11(13)12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/p+1
InChIKeyWFPUETSBVBUUSL-UHFFFAOYSA-O
MW219.26 g/mol
LogP0.63
Rot. Bonds3

About 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid

1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid (PubChem CID 58307869) has the molecular formula C12H15N2O2+ and a molecular weight of 219.26 g/mol. Its IUPAC name is 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
PubChem CID58307869
Molecular FormulaC12H15N2O2+
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
SMILESC[N+]1=C(C(=O)O)N(Cc2ccccc2)CC1
InChIInChI=1S/C12H14N2O2/c1-13-7-8-14(11(13)12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/p+1
InChIKeyWFPUETSBVBUUSL-UHFFFAOYSA-O
XLogP0.63
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid 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-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
The IUPAC name of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid (CID 58307869) is 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
The canonical SMILES for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid is C[N+]1=C(C(=O)O)N(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
The InChIKey is WFPUETSBVBUUSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2O2/c1-13-7-8-14(11(13)12(15)16)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3/p+1.
What are the key properties of 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid has a molecular weight of 219.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid is sourced from PubChem (CID 58307869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).