1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium

C19H23N2+ — CID 158788712

IUPAC1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
SMILESCc1ccccc1-c1n(CC(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C19H23N2/c1-14(2)13-21-18-12-8-7-11-17(18)20(4)19(21)16-10-6-5-9-15(16)3/h5-12,14H,13H2,1-4H3/q+1
InChIKeyMPULKXIZCLCJLY-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.10
Rot. Bonds3

About 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium

1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium (PubChem CID 158788712) has the molecular formula C19H23N2+ and a molecular weight of 279.41 g/mol. Its IUPAC name is 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
PubChem CID158788712
Molecular FormulaC19H23N2+
Molecular Weight279.41 g/mol
Exact Mass279.19
IUPAC Name1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
SMILESCc1ccccc1-c1n(CC(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C19H23N2/c1-14(2)13-21-18-12-8-7-11-17(18)20(4)19(21)16-10-6-5-9-15(16)3/h5-12,14H,13H2,1-4H3/q+1
InChIKeyMPULKXIZCLCJLY-UHFFFAOYSA-N
XLogP4.10
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.10
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 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium?
The IUPAC name of 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium (CID 158788712) is 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium is Cc1ccccc1-c1n(CC(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium?
The InChIKey is MPULKXIZCLCJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2/c1-14(2)13-21-18-12-8-7-11-17(18)20(4)19(21)16-10-6-5-9-15(16)3/h5-12,14H,13H2,1-4H3/q+1.
What are the key properties of 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium?
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium has a molecular weight of 279.41 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium is sourced from PubChem (CID 158788712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).