3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate

C23H25ClN2O5S — CID 6083008

IUPAC3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
SMILESCCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(/C=C/c1ccc(Cl)cc1)[n+]2CC
InChIInChI=1S/C23H25ClN2O5S/c1-3-25-20-12-9-18(23(27)31-4-2)16-21(20)26(14-5-15-32(28,29)30)22(25)13-8-17-6-10-19(24)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3/b13-8+
InChIKeySARDYSXHAOUWHW-MDWZMJQESA-N
MW476.98 g/mol
LogP3.88
Rot. Bonds9

About 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate

3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 6083008) has the molecular formula C23H25ClN2O5S and a molecular weight of 476.98 g/mol. Its IUPAC name is 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
PubChem CID6083008
Molecular FormulaC23H25ClN2O5S
Molecular Weight476.98 g/mol
Exact Mass476.12
IUPAC Name3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate
SMILESCCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(/C=C/c1ccc(Cl)cc1)[n+]2CC
InChIInChI=1S/C23H25ClN2O5S/c1-3-25-20-12-9-18(23(27)31-4-2)16-21(20)26(14-5-15-32(28,29)30)22(25)13-8-17-6-10-19(24)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3/b13-8+
InChIKeySARDYSXHAOUWHW-MDWZMJQESA-N
XLogP3.88
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.98
LogP ≤ 53.88
H-Bond Donors ≤ 50
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'}

Analyze 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate (CID 6083008) is 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate is CCOC(=O)c1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(/C=C/c1ccc(Cl)cc1)[n+]2CC.
What is the InChIKey of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?
The InChIKey is SARDYSXHAOUWHW-MDWZMJQESA-N. The full InChI is InChI=1S/C23H25ClN2O5S/c1-3-25-20-12-9-18(23(27)31-4-2)16-21(20)26(14-5-15-32(28,29)30)22(25)13-8-17-6-10-19(24)11-7-17/h6-13,16H,3-5,14-15H2,1-2H3/b13-8+.
What are the key properties of 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate?
3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 476.98 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-ethoxycarbonyl-3-ethylbenzimidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 6083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).