2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium

C21H17N2O+ — CID 163660135

IUPAC2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium
SMILESCc1ccc2c(oc3ccccc32)c1-[n+]1c(C)[nH]c2ccccc21
InChIInChI=1S/C21H16N2O/c1-13-11-12-16-15-7-3-6-10-19(15)24-21(16)20(13)23-14(2)22-17-8-4-5-9-18(17)23/h3-12H,1-2H3/p+1
InChIKeyITRPSGFKLIQISX-UHFFFAOYSA-O
MW313.38 g/mol
LogP4.96
Rot. Bonds1

About 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium

2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium (PubChem CID 163660135) has the molecular formula C21H17N2O+ and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium
PubChem CID163660135
Molecular FormulaC21H17N2O+
Molecular Weight313.38 g/mol
Exact Mass313.13
IUPAC Name2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium
SMILESCc1ccc2c(oc3ccccc32)c1-[n+]1c(C)[nH]c2ccccc21
InChIInChI=1S/C21H16N2O/c1-13-11-12-16-15-7-3-6-10-19(15)24-21(16)20(13)23-14(2)22-17-8-4-5-9-18(17)23/h3-12H,1-2H3/p+1
InChIKeyITRPSGFKLIQISX-UHFFFAOYSA-O
XLogP4.96
TPSA32.81 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.96
H-Bond Donors ≤ 51
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 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium?
The IUPAC name of 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium (CID 163660135) is 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium?
The canonical SMILES for 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium is Cc1ccc2c(oc3ccccc32)c1-[n+]1c(C)[nH]c2ccccc21.
What is the InChIKey of 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium?
The InChIKey is ITRPSGFKLIQISX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16N2O/c1-13-11-12-16-15-7-3-6-10-19(15)24-21(16)20(13)23-14(2)22-17-8-4-5-9-18(17)23/h3-12H,1-2H3/p+1.
What are the key properties of 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium?
2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium has a molecular weight of 313.38 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyldibenzofuran-4-yl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 163660135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).