3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

C23H28N3O5S+ — CID 3947092

IUPAC3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
SMILESCCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)O)c(C=CNc1ccccc1)[n+]2CC
InChIInChI=1S/C23H27N3O5S/c1-3-25-20-12-11-18(23(27)31-4-2)17-21(20)26(15-8-16-32(28,29)30)22(25)13-14-24-19-9-6-5-7-10-19/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H,28,29,30)/p+1
InChIKeyQYYOXVGTDKMPMR-UHFFFAOYSA-O
MW458.56 g/mol
LogP3.49
Rot. Bonds10

About 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (PubChem CID 3947092) has the molecular formula C23H28N3O5S+ and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
PubChem CID3947092
Molecular FormulaC23H28N3O5S+
Molecular Weight458.56 g/mol
Exact Mass458.17
IUPAC Name3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
SMILESCCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)O)c(C=CNc1ccccc1)[n+]2CC
InChIInChI=1S/C23H27N3O5S/c1-3-25-20-12-11-18(23(27)31-4-2)17-21(20)26(15-8-16-32(28,29)30)22(25)13-14-24-19-9-6-5-7-10-19/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H,28,29,30)/p+1
InChIKeyQYYOXVGTDKMPMR-UHFFFAOYSA-O
XLogP3.49
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroethyl 2-(2-anilinoethenyl)-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
CID 72728982
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
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-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
CID 59937539
ethyl 3-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829433
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (CID 3947092) is 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is CCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)O)c(C=CNc1ccccc1)[n+]2CC.
What is the InChIKey of 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is QYYOXVGTDKMPMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27N3O5S/c1-3-25-20-12-11-18(23(27)31-4-2)17-21(20)26(15-8-16-32(28,29)30)22(25)13-14-24-19-9-6-5-7-10-19/h5-7,9-14,17H,3-4,8,15-16H2,1-2H3,(H,28,29,30)/p+1.
What are the key properties of 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?
3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 458.56 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-anilinoethenyl)-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3947092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).