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

C19H23N2+ — CID 159972272

IUPAC3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1c[nH]c2ccccc21
InChIInChI=1S/C19H22N2/c1-13(2)15-8-7-9-16(14(3)4)19(15)21-12-20-17-10-5-6-11-18(17)21/h5-14H,1-4H3/p+1
InChIKeyOERWGVDDRCIHAF-UHFFFAOYSA-O
MW279.41 g/mol
LogP4.69
Rot. Bonds3

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

3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium (PubChem CID 159972272) has the molecular formula C19H23N2+ and a molecular weight of 279.41 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
PubChem CID159972272
Molecular FormulaC19H23N2+
Molecular Weight279.41 g/mol
Exact Mass279.19
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1c[nH]c2ccccc21
InChIInChI=1S/C19H22N2/c1-13(2)15-8-7-9-16(14(3)4)19(15)21-12-20-17-10-5-6-11-18(17)21/h5-14H,1-4H3/p+1
InChIKeyOERWGVDDRCIHAF-UHFFFAOYSA-O
XLogP4.69
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.69
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-[2,6-di(propan-2-yl)phenyl]-2-phenyl-1H-imidazol-3-ium
CID 140866251
3-methyl-4-propan-2-yl-1H-indole
CID 142488673
3-(3H-benzimidazol-1-ium-1-yl)benzaldehyde chloride
CID 10491473
1,2-di(propan-2-yl)benzene;dihydrate
CID 70397314
CID 139124493
CID 139124493
4-methyl-3-phenyl-1H-benzimidazol-3-ium chloride
CID 10752856
3-propan-2-yl-1H-indole
CID 12534824
3-phenyl-1H-benzimidazol-3-ium-4-ol
CID 10658110
aziridine;1,2-di(propan-2-yl)benzene
CID 88841585
3-phenyl-1H-benzimidazol-3-ium-4-ol chloride
CID 10658109
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-3-ium-2-ide;chlorogold
CID 167354253
4-methyl-3-propan-2-yl-1H-indole
CID 123915873

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium (CID 159972272) is 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium is CC(C)c1cccc(C(C)C)c1-[n+]1c[nH]c2ccccc21.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium?
The InChIKey is OERWGVDDRCIHAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22N2/c1-13(2)15-8-7-9-16(14(3)4)19(15)21-12-20-17-10-5-6-11-18(17)21/h5-14H,1-4H3/p+1.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium?
3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium has a molecular weight of 279.41 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 159972272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).