ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate

C19H30N3O4S+ — CID 30448003

IUPACethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCNS(=O)(=O)CCCCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21
InChIInChI=1S/C19H30N3O4S/c1-5-20-27(24,25)13-9-8-12-22-15(4)21(6-2)17-11-10-16(14-18(17)22)19(23)26-7-3/h10-11,14,20H,5-9,12-13H2,1-4H3/q+1
InChIKeyJWIGKVMRBRZSGO-UHFFFAOYSA-N
MW396.53 g/mol
LogP2.15
Rot. Bonds10

About ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate

ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 30448003) has the molecular formula C19H30N3O4S+ and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID30448003
Molecular FormulaC19H30N3O4S+
Molecular Weight396.53 g/mol
Exact Mass396.20
IUPAC Nameethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCCNS(=O)(=O)CCCCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21
InChIInChI=1S/C19H30N3O4S/c1-5-20-27(24,25)13-9-8-12-22-15(4)21(6-2)17-11-10-16(14-18(17)22)19(23)26-7-3/h10-11,14,20H,5-9,12-13H2,1-4H3/q+1
InChIKeyJWIGKVMRBRZSGO-UHFFFAOYSA-N
XLogP2.15
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
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-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 3947092
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
CID 52997533
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
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate (CID 30448003) is ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate is CCNS(=O)(=O)CCCCn1c(C)[n+](CC)c2ccc(C(=O)OCC)cc21.
What is the InChIKey of ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is JWIGKVMRBRZSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N3O4S/c1-5-20-27(24,25)13-9-8-12-22-15(4)21(6-2)17-11-10-16(14-18(17)22)19(23)26-7-3/h10-11,14,20H,5-9,12-13H2,1-4H3/q+1.
What are the key properties of ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate?
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 396.53 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 30448003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).