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

C16H21N2O5+ — CID 762803

IUPACmethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)n(CCOC(C)=O)c(C)[n+]2CCO
InChIInChI=1S/C16H21N2O5/c1-11-17(6-8-19)14-5-4-13(16(21)22-3)10-15(14)18(11)7-9-23-12(2)20/h4-5,10,19H,6-9H2,1-3H3/q+1
InChIKeyBBHDXHHBXPQCBX-UHFFFAOYSA-N
MW321.35 g/mol
LogP0.58
Rot. Bonds6

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

methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate (PubChem CID 762803) has the molecular formula C16H21N2O5+ and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate
PubChem CID762803
Molecular FormulaC16H21N2O5+
Molecular Weight321.35 g/mol
Exact Mass321.14
IUPAC Namemethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)n(CCOC(C)=O)c(C)[n+]2CCO
InChIInChI=1S/C16H21N2O5/c1-11-17(6-8-19)14-5-4-13(16(21)22-3)10-15(14)18(11)7-9-23-12(2)20/h4-5,10,19H,6-9H2,1-3H3/q+1
InChIKeyBBHDXHHBXPQCBX-UHFFFAOYSA-N
XLogP0.58
TPSA81.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate iodide
CID 52997533
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-3-[4-(ethylsulfamoyl)butyl]-2-methylbenzimidazol-1-ium-5-carboxylate
CID 30448003
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
2-(2-acetyloxyethoxy)ethyl 3,4-dimethylbenzoate
CID 130399817
methyl 1-cyclohexyl-3-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 785011
methyl 2-(aminomethyl)-1-methylindole-6-carboxylate
CID 84786095
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate?
The IUPAC name of methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate (CID 762803) is methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate.
What is the SMILES notation for methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate?
The canonical SMILES for methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate is COC(=O)c1ccc2c(c1)n(CCOC(C)=O)c(C)[n+]2CCO.
What is the InChIKey of methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate?
The InChIKey is BBHDXHHBXPQCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O5/c1-11-17(6-8-19)14-5-4-13(16(21)22-3)10-15(14)18(11)7-9-23-12(2)20/h4-5,10,19H,6-9H2,1-3H3/q+1.
What are the key properties of methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate?
methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-acetyloxyethyl)-1-(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate is sourced from PubChem (CID 762803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).