ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide

C22H26IN3O2 — CID 11957306

IUPACethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/Nc1ccccc1)[n+]2CC.[I-]
InChIInChI=1S/C22H25N3O2.HI/c1-4-24-19-13-12-17(22(26)27-6-3)16-20(19)25(5-2)21(24)14-15-23-18-10-8-7-9-11-18;/h7-16H,4-6H2,1-3H3;1H
InChIKeyBGSWCXPEEFOGDH-UHFFFAOYSA-N
MW491.37 g/mol
LogP1.23
Rot. Bonds7

About ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide

ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide (PubChem CID 11957306) has the molecular formula C22H26IN3O2 and a molecular weight of 491.37 g/mol. Its IUPAC name is ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Nameethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
PubChem CID11957306
Molecular FormulaC22H26IN3O2
Molecular Weight491.37 g/mol
Exact Mass491.11
IUPAC Nameethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/Nc1ccccc1)[n+]2CC.[I-]
InChIInChI=1S/C22H25N3O2.HI/c1-4-24-19-13-12-17(22(26)27-6-3)16-20(19)25(5-2)21(24)14-15-23-18-10-8-7-9-11-18;/h7-16H,4-6H2,1-3H3;1H
InChIKeyBGSWCXPEEFOGDH-UHFFFAOYSA-N
XLogP1.23
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
The IUPAC name of ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide (CID 11957306) is ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide.
What is the SMILES notation for ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
The canonical SMILES for ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide is CCOC(=O)c1ccc2c(c1)n(CC)c(/C=C/Nc1ccccc1)[n+]2CC.[I-].
What is the InChIKey of ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
The InChIKey is BGSWCXPEEFOGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.HI/c1-4-24-19-13-12-17(22(26)27-6-3)16-20(19)25(5-2)21(24)14-15-23-18-10-8-7-9-11-18;/h7-16H,4-6H2,1-3H3;1H.
What are the key properties of ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide?
ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide has a molecular weight of 491.37 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(E)-2-anilinoethenyl]-1,3-diethylbenzimidazol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 11957306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).