ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate

C21H33N2O2+ — CID 3089089

IUPACethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
SMILESCCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OCC)ccc21
InChIInChI=1S/C21H33N2O2/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)20-16-18(13-14-19(20)23)21(24)25-7-3/h13-14,16H,5-12,15H2,1-4H3/q+1
InChIKeyVWGIULWUQMXZJR-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.79
Rot. Bonds10

About ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate

ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate (PubChem CID 3089089) has the molecular formula C21H33N2O2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
PubChem CID3089089
Molecular FormulaC21H33N2O2+
Molecular Weight345.51 g/mol
Exact Mass345.25
IUPAC Nameethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate
SMILESCCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OCC)ccc21
InChIInChI=1S/C21H33N2O2/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)20-16-18(13-14-19(20)23)21(24)25-7-3/h13-14,16H,5-12,15H2,1-4H3/q+1
InChIKeyVWGIULWUQMXZJR-UHFFFAOYSA-N
XLogP4.79
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate (CID 3089089) is ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate is CCCCCCCC[n+]1c(C)n(CC)c2cc(C(=O)OCC)ccc21.
What is the InChIKey of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is VWGIULWUQMXZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O2/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)20-16-18(13-14-19(20)23)21(24)25-7-3/h13-14,16H,5-12,15H2,1-4H3/q+1.
What are the key properties of ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate?
ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 345.51 g/mol, XLogP of 4.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-methyl-1-octylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 3089089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).