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

C21H33N2O2+ — CID 2246038

IUPACethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
SMILESCCCCCCCCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21
InChIInChI=1S/C21H33N2O2/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)19-14-13-18(16-20(19)23)21(24)25-7-3/h13-14,16H,5-12,15H2,1-4H3/q+1
InChIKeyGCCVZBDVTUZQRQ-UHFFFAOYSA-N
MW345.51 g/mol
LogP4.79
Rot. Bonds10

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

ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate (PubChem CID 2246038) has the molecular formula C21H33N2O2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
PubChem CID2246038
Molecular FormulaC21H33N2O2+
Molecular Weight345.51 g/mol
Exact Mass345.25
IUPAC Nameethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
SMILESCCCCCCCCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21
InChIInChI=1S/C21H33N2O2/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)19-14-13-18(16-20(19)23)21(24)25-7-3/h13-14,16H,5-12,15H2,1-4H3/q+1
InChIKeyGCCVZBDVTUZQRQ-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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Related Compounds

ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
1-ethyl-2-methyl-3-octyl-5-(trifluoromethylsulfonyl)benzimidazol-1-ium
CID 2835803
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
CID 52997533
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851
ethyl 3-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829585

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate (CID 2246038) is ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate is CCCCCCCCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21.
What is the InChIKey of ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is GCCVZBDVTUZQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2O2/c1-5-8-9-10-11-12-15-23-17(4)22(6-2)19-14-13-18(16-20(19)23)21(24)25-7-3/h13-14,16H,5-12,15H2,1-4H3/q+1.
What are the key properties of ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate?
ethyl 1-ethyl-2-methyl-3-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 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 2246038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).