ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide

C15H21IN2O3 — CID 654505

IUPACethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CCO)c(C)[n+]2CC.[I-]
InChIInChI=1S/C15H21N2O3.HI/c1-4-16-11(3)17(8-9-18)14-10-12(6-7-13(14)16)15(19)20-5-2;/h6-7,10,18H,4-5,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyNJNIZQXWGUDYQQ-UHFFFAOYSA-M
MW404.25 g/mol
LogP-1.57
Rot. Bonds5

About ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide

ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide (PubChem CID 654505) has the molecular formula C15H21IN2O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Nameethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
PubChem CID654505
Molecular FormulaC15H21IN2O3
Molecular Weight404.25 g/mol
Exact Mass404.06
IUPAC Nameethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CCO)c(C)[n+]2CC.[I-]
InChIInChI=1S/C15H21N2O3.HI/c1-4-16-11(3)17(8-9-18)14-10-12(6-7-13(14)16)15(19)20-5-2;/h6-7,10,18H,4-5,8-9H2,1-3H3;1H/q+1;/p-1
InChIKeyNJNIZQXWGUDYQQ-UHFFFAOYSA-M
XLogP-1.57
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 5-1.57
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 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The IUPAC name of ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide (CID 654505) is ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide.
What is the SMILES notation for ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The canonical SMILES for ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide is CCOC(=O)c1ccc2c(c1)n(CCO)c(C)[n+]2CC.[I-].
What is the InChIKey of ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The InChIKey is NJNIZQXWGUDYQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2O3.HI/c1-4-16-11(3)17(8-9-18)14-10-12(6-7-13(14)16)15(19)20-5-2;/h6-7,10,18H,4-5,8-9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide has a molecular weight of 404.25 g/mol, XLogP of -1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-3-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 654505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).