3-methyl-2H-benzo[f]benzimidazol-3-ium

C12H11N2+ — CID 3503152

IUPAC3-methyl-2H-benzo[f]benzimidazol-3-ium
SMILESC[N+]1=c2cc3ccccc3cc2=NC1
InChIInChI=1S/C12H11N2/c1-14-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14/h2-7H,8H2,1H3/q+1
InChIKeyXXMFAFTXHCLCBP-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.55
Rot. Bonds

About 3-methyl-2H-benzo[f]benzimidazol-3-ium

3-methyl-2H-benzo[f]benzimidazol-3-ium (PubChem CID 3503152) has the molecular formula C12H11N2+ and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-methyl-2H-benzo[f]benzimidazol-3-ium.

Molecular Properties

Compound Name3-methyl-2H-benzo[f]benzimidazol-3-ium
PubChem CID3503152
Molecular FormulaC12H11N2+
Molecular Weight183.23 g/mol
Exact Mass183.09
IUPAC Name3-methyl-2H-benzo[f]benzimidazol-3-ium
SMILESC[N+]1=c2cc3ccccc3cc2=NC1
InChIInChI=1S/C12H11N2/c1-14-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14/h2-7H,8H2,1H3/q+1
InChIKeyXXMFAFTXHCLCBP-UHFFFAOYSA-N
XLogP0.55
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.55
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 3-methyl-2H-benzo[f]benzimidazol-3-ium?
The IUPAC name of 3-methyl-2H-benzo[f]benzimidazol-3-ium (CID 3503152) is 3-methyl-2H-benzo[f]benzimidazol-3-ium.
What is the SMILES notation for 3-methyl-2H-benzo[f]benzimidazol-3-ium?
The canonical SMILES for 3-methyl-2H-benzo[f]benzimidazol-3-ium is C[N+]1=c2cc3ccccc3cc2=NC1.
What is the InChIKey of 3-methyl-2H-benzo[f]benzimidazol-3-ium?
The InChIKey is XXMFAFTXHCLCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N2/c1-14-8-13-11-6-9-4-2-3-5-10(9)7-12(11)14/h2-7H,8H2,1H3/q+1.
What are the key properties of 3-methyl-2H-benzo[f]benzimidazol-3-ium?
3-methyl-2H-benzo[f]benzimidazol-3-ium has a molecular weight of 183.23 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-benzo[f]benzimidazol-3-ium is sourced from PubChem (CID 3503152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).