1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium

C20H25N2+ — CID 44605586

IUPAC1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1c[n+](C)c2ccccc21
InChIInChI=1S/C20H25N2/c1-14(2)16-9-8-10-17(15(3)4)20(16)22-13-21(5)18-11-6-7-12-19(18)22/h6-15H,1-5H3/q+1
InChIKeyABCXPHUKGOVBGM-UHFFFAOYSA-N
MW293.43 g/mol
LogP4.70
Rot. Bonds3

About 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium

1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium (PubChem CID 44605586) has the molecular formula C20H25N2+ and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
PubChem CID44605586
Molecular FormulaC20H25N2+
Molecular Weight293.43 g/mol
Exact Mass293.20
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-n1c[n+](C)c2ccccc21
InChIInChI=1S/C20H25N2/c1-14(2)16-9-8-10-17(15(3)4)20(16)22-13-21(5)18-11-6-7-12-19(18)22/h6-15H,1-5H3/q+1
InChIKeyABCXPHUKGOVBGM-UHFFFAOYSA-N
XLogP4.70
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 54.70
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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Related Compounds

1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
1-(4-fluorophenyl)-3-methylbenzimidazol-3-ium
CID 132571997
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium
CID 3815671
1-methyl-3-[4-(3-methylbenzimidazol-3-ium-1-yl)butyl]benzimidazol-1-ium
CID 3790184
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(1-methylpyrrol-2-yl)benzimidazol-3-ium
CID 140884129
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium
CID 58240311
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
1-methyl-3-[6-(3-methylbenzimidazol-3-ium-1-yl)hexyl]benzimidazol-1-ium
CID 24809001
1-methyl-3-[3-(3-methylbenzimidazol-3-ium-1-yl)propyl]benzimidazol-1-ium;dihydroiodide
CID 126956999
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold
CID 167354253
5-[2,6-di(propan-2-yl)phenyl]-11-methyl-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 123334242
4-(3-methylbenzimidazol-3-ium-1-yl)benzonitrile
CID 86626225

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium (CID 44605586) is 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium is CC(C)c1cccc(C(C)C)c1-n1c[n+](C)c2ccccc21.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
The InChIKey is ABCXPHUKGOVBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2/c1-14(2)16-9-8-10-17(15(3)4)20(16)22-13-21(5)18-11-6-7-12-19(18)22/h6-15H,1-5H3/q+1.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium?
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium has a molecular weight of 293.43 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium is sourced from PubChem (CID 44605586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).