3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium

C13H19N2+ — CID 153001026

IUPAC3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
SMILESCCc1[nH]c2ccccc2[n+]1C(C)(C)C
InChIInChI=1S/C13H18N2/c1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h6-9H,5H2,1-4H3/p+1
InChIKeyLLXVIOOYVBNMLI-UHFFFAOYSA-O
MW203.31 g/mol
LogP2.77
Rot. Bonds1

About 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium

3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium (PubChem CID 153001026) has the molecular formula C13H19N2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
PubChem CID153001026
Molecular FormulaC13H19N2+
Molecular Weight203.31 g/mol
Exact Mass203.15
IUPAC Name3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium
SMILESCCc1[nH]c2ccccc2[n+]1C(C)(C)C
InChIInChI=1S/C13H18N2/c1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h6-9H,5H2,1-4H3/p+1
InChIKeyLLXVIOOYVBNMLI-UHFFFAOYSA-O
XLogP2.77
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.77
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

2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3606366
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
2,3-dipropyl-1H-benzimidazol-3-ium
CID 4747060
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513
2-tert-butyl-3-phenyl-1H-benzimidazol-3-ium
CID 140853332
bis(2-ethyl-1H-benzimidazole);sulfane
CID 68768079
3-butyl-2-methyl-1H-benzimidazol-3-ium iodide
CID 141472631

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium?
The IUPAC name of 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium (CID 153001026) is 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium?
The canonical SMILES for 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium is CCc1[nH]c2ccccc2[n+]1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium?
The InChIKey is LLXVIOOYVBNMLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2/c1-5-12-14-10-8-6-7-9-11(10)15(12)13(2,3)4/h6-9H,5H2,1-4H3/p+1.
What are the key properties of 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium?
3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium has a molecular weight of 203.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-ethyl-1H-benzimidazol-3-ium is sourced from PubChem (CID 153001026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).