ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate

C23H28N3O2+ — CID 1070647

IUPACethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/N(C)c1ccccc1)[n+]2CC
InChIInChI=1S/C23H28N3O2/c1-5-25-20-14-13-18(23(27)28-7-3)17-21(20)26(6-2)22(25)15-16-24(4)19-11-9-8-10-12-19/h8-17H,5-7H2,1-4H3/q+1
InChIKeyJNPFNYVARVIJCE-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.25
Rot. Bonds7

About ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate

ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate (PubChem CID 1070647) has the molecular formula C23H28N3O2+ and a molecular weight of 378.50 g/mol. Its IUPAC name is ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate
PubChem CID1070647
Molecular FormulaC23H28N3O2+
Molecular Weight378.50 g/mol
Exact Mass378.22
IUPAC Nameethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/N(C)c1ccccc1)[n+]2CC
InChIInChI=1S/C23H28N3O2/c1-5-25-20-14-13-18(23(27)28-7-3)17-21(20)26(6-2)22(25)15-16-24(4)19-11-9-8-10-12-19/h8-17H,5-7H2,1-4H3/q+1
InChIKeyJNPFNYVARVIJCE-UHFFFAOYSA-N
XLogP4.25
TPSA38.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate 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 ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate?
The IUPAC name of ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate (CID 1070647) is ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate?
The canonical SMILES for ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate is CCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/N(C)c1ccccc1)[n+]2CC.
What is the InChIKey of ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate?
The InChIKey is JNPFNYVARVIJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N3O2/c1-5-25-20-14-13-18(23(27)28-7-3)17-21(20)26(6-2)22(25)15-16-24(4)19-11-9-8-10-12-19/h8-17H,5-7H2,1-4H3/q+1.
What are the key properties of ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate?
ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-diethyl-2-[(E)-2-(N-methylanilino)ethenyl]benzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 1070647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).