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

C17H23IN2O5 — CID 52997533

IUPACethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CCOC(C)=O)c(C)[n+]2CCO.[I-]
InChIInChI=1S/C17H23N2O5.HI/c1-4-23-17(22)14-5-6-15-16(11-14)19(8-10-24-13(3)21)12(2)18(15)7-9-20;/h5-6,11,20H,4,7-10H2,1-3H3;1H/q+1;/p-1
InChIKeyZDUMQNGQJGLINU-UHFFFAOYSA-M
MW462.28 g/mol
LogP-2.03
Rot. Bonds7

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

ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide (PubChem CID 52997533) has the molecular formula C17H23IN2O5 and a molecular weight of 462.28 g/mol. Its IUPAC name is ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide.

Molecular Properties

Compound Nameethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
PubChem CID52997533
Molecular FormulaC17H23IN2O5
Molecular Weight462.28 g/mol
Exact Mass462.07
IUPAC Nameethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
SMILESCCOC(=O)c1ccc2c(c1)n(CCOC(C)=O)c(C)[n+]2CCO.[I-]
InChIInChI=1S/C17H23N2O5.HI/c1-4-23-17(22)14-5-6-15-16(11-14)19(8-10-24-13(3)21)12(2)18(15)7-9-20;/h5-6,11,20H,4,7-10H2,1-3H3;1H/q+1;/p-1
InChIKeyZDUMQNGQJGLINU-UHFFFAOYSA-M
XLogP-2.03
TPSA81.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 5-2.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate
CID 762803
methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride
CID 2857909
ethyl 1-ethyl-2-methyl-3-octylbenzimidazol-1-ium-5-carboxylate
CID 2246038
ethyl 1-ethyl-2-methyl-3-prop-2-enylbenzimidazol-1-ium-5-carboxylate
CID 766694
ethyl 3-[(4-chlorophenyl)methyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829782
ethyl 1-ethyl-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
ethyl 3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829747
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930
ethyl 3-[2-(4-chloroanilino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829981
ethyl 1-ethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829851
ethyl 1-ethyl-2-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]benzimidazol-1-ium-5-carboxylate
CID 8829963
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The IUPAC name of ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide (CID 52997533) is ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide.
What is the SMILES notation for ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The canonical SMILES for ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide is CCOC(=O)c1ccc2c(c1)n(CCOC(C)=O)c(C)[n+]2CCO.[I-].
What is the InChIKey of ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
The InChIKey is ZDUMQNGQJGLINU-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2O5.HI/c1-4-23-17(22)14-5-6-15-16(11-14)19(8-10-24-13(3)21)12(2)18(15)7-9-20;/h5-6,11,20H,4,7-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide?
ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide has a molecular weight of 462.28 g/mol, XLogP of -2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide is sourced from PubChem (CID 52997533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).