5-methyl-3-phenyl-1H-benzimidazol-3-ium

C14H13N2+ — CID 10847923

IUPAC5-methyl-3-phenyl-1H-benzimidazol-3-ium
SMILESCc1ccc2[nH]c[n+](-c3ccccc3)c2c1
InChIInChI=1S/C14H12N2/c1-11-7-8-13-14(9-11)16(10-15-13)12-5-3-2-4-6-12/h2-10H,1H3/p+1
InChIKeyIACHDDMWWGWMGX-UHFFFAOYSA-O
MW209.27 g/mol
LogP2.75
Rot. Bonds1

About 5-methyl-3-phenyl-1H-benzimidazol-3-ium

5-methyl-3-phenyl-1H-benzimidazol-3-ium (PubChem CID 10847923) has the molecular formula C14H13N2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 5-methyl-3-phenyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name5-methyl-3-phenyl-1H-benzimidazol-3-ium
PubChem CID10847923
Molecular FormulaC14H13N2+
Molecular Weight209.27 g/mol
Exact Mass209.11
IUPAC Name5-methyl-3-phenyl-1H-benzimidazol-3-ium
SMILESCc1ccc2[nH]c[n+](-c3ccccc3)c2c1
InChIInChI=1S/C14H12N2/c1-11-7-8-13-14(9-11)16(10-15-13)12-5-3-2-4-6-12/h2-10H,1H3/p+1
InChIKeyIACHDDMWWGWMGX-UHFFFAOYSA-O
XLogP2.75
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride
CID 10752856
3-phenyl-1H-benzimidazol-3-ium-4-ol
CID 10658110
3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
CID 10491473
3-phenyl-1H-benzimidazol-3-ium-4-ol chloride
CID 10658109
3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
CID 159972272
3,5-dimethyl-1H-indole
CID 142943492
3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
CID 143364643
benzene;bis(1,4-xylene)
CID 159472747
1-phenylpyridin-1-ium-2-amine chloride
CID 175242884
ethynylbenzene;6-methyl-1H-indole
CID 174935936
benzene;2-methylnaphthalene
CID 159438891
3,6-dimethyl-9H-carbazole
CID 144942624

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-phenyl-1H-benzimidazol-3-ium?
The IUPAC name of 5-methyl-3-phenyl-1H-benzimidazol-3-ium (CID 10847923) is 5-methyl-3-phenyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 5-methyl-3-phenyl-1H-benzimidazol-3-ium?
The canonical SMILES for 5-methyl-3-phenyl-1H-benzimidazol-3-ium is Cc1ccc2[nH]c[n+](-c3ccccc3)c2c1.
What is the InChIKey of 5-methyl-3-phenyl-1H-benzimidazol-3-ium?
The InChIKey is IACHDDMWWGWMGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12N2/c1-11-7-8-13-14(9-11)16(10-15-13)12-5-3-2-4-6-12/h2-10H,1H3/p+1.
What are the key properties of 5-methyl-3-phenyl-1H-benzimidazol-3-ium?
5-methyl-3-phenyl-1H-benzimidazol-3-ium has a molecular weight of 209.27 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-phenyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 10847923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).