4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride

C14H13ClN2 — CID 10752856

IUPAC4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride
SMILESCc1cccc2[nH]c[n+](-c3ccccc3)c12.[Cl-]
InChIInChI=1S/C14H12N2.ClH/c1-11-6-5-9-13-14(11)16(10-15-13)12-7-3-2-4-8-12;/h2-10H,1H3;1H
InChIKeyVBFXHUNLQNUEQT-UHFFFAOYSA-N
MW244.73 g/mol
LogP-0.24
Rot. Bonds1

About 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride

4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride (PubChem CID 10752856) has the molecular formula C14H13ClN2 and a molecular weight of 244.73 g/mol. Its IUPAC name is 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride.

Molecular Properties

Compound Name4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride
PubChem CID10752856
Molecular FormulaC14H13ClN2
Molecular Weight244.73 g/mol
Exact Mass244.08
IUPAC Name4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride
SMILESCc1cccc2[nH]c[n+](-c3ccccc3)c12.[Cl-]
InChIInChI=1S/C14H12N2.ClH/c1-11-6-5-9-13-14(11)16(10-15-13)12-7-3-2-4-8-12;/h2-10H,1H3;1H
InChIKeyVBFXHUNLQNUEQT-UHFFFAOYSA-N
XLogP-0.24
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.73
LogP ≤ 5-0.24
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

3-phenyl-1H-benzimidazol-3-ium-4-ol chloride
CID 10658109
3-phenyl-1H-benzimidazol-3-ium-4-ol
CID 10658110
5-methyl-3-phenyl-1H-benzimidazol-3-ium
CID 10847923
8,8-dimethyl-14-aza-1-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,12-heptaene
CID 175706726
3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
CID 159972272
3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
CID 10491473
3-methyl-1-phenylpyridin-1-ium-2-amine
CID 174842540
3-pyridin-1-ium-3-yl-1H-benzimidazol-3-ium dichloride
CID 10563789
benzene;1,2-xylene
CID 161464493
3,4-dimethyl-1H-indole;ethane
CID 143293593
2-methoxy-1-phenylpyridin-1-ium chloride
CID 22670942
1,2-xylene
CID 173422016

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride?
The IUPAC name of 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride (CID 10752856) is 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride.
What is the SMILES notation for 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride?
The canonical SMILES for 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride is Cc1cccc2[nH]c[n+](-c3ccccc3)c12.[Cl-].
What is the InChIKey of 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride?
The InChIKey is VBFXHUNLQNUEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2.ClH/c1-11-6-5-9-13-14(11)16(10-15-13)12-7-3-2-4-8-12;/h2-10H,1H3;1H.
What are the key properties of 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride?
4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride has a molecular weight of 244.73 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride is sourced from PubChem (CID 10752856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).