2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium

C13H19N2+ — CID 4746489

IUPAC2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
SMILESCCc1[nH]c2ccccc2[n+]1CC(C)C
InChIInChI=1S/C13H18N2/c1-4-13-14-11-7-5-6-8-12(11)15(13)9-10(2)3/h5-8,10H,4,9H2,1-3H3/p+1
InChIKeyJRDFEESSDXTPJG-UHFFFAOYSA-O
MW203.31 g/mol
LogP2.67
Rot. Bonds3

About 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium

2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium (PubChem CID 4746489) has the molecular formula C13H19N2+ and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
PubChem CID4746489
Molecular FormulaC13H19N2+
Molecular Weight203.31 g/mol
Exact Mass203.15
IUPAC Name2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
SMILESCCc1[nH]c2ccccc2[n+]1CC(C)C
InChIInChI=1S/C13H18N2/c1-4-13-14-11-7-5-6-8-12(11)15(13)9-10(2)3/h5-8,10H,4,9H2,1-3H3/p+1
InChIKeyJRDFEESSDXTPJG-UHFFFAOYSA-O
XLogP2.67
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.67
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium?
The IUPAC name of 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium (CID 4746489) is 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium is CCc1[nH]c2ccccc2[n+]1CC(C)C.
What is the InChIKey of 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium?
The InChIKey is JRDFEESSDXTPJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18N2/c1-4-13-14-11-7-5-6-8-12(11)15(13)9-10(2)3/h5-8,10H,4,9H2,1-3H3/p+1.
What are the key properties of 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium?
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium has a molecular weight of 203.31 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 4746489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).