methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride

C14H19ClN2O4 — CID 2857909

IUPACmethyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride
SMILESCOC(=O)c1ccc2c(c1)n(CCO)c(C)[n+]2CCO.[Cl-]
InChIInChI=1S/C14H19N2O4.ClH/c1-10-15(5-7-17)12-4-3-11(14(19)20-2)9-13(12)16(10)6-8-18;/h3-4,9,17-18H,5-8H2,1-2H3;1H/q+1;/p-1
InChIKeyVYIDTABOMRUQNT-UHFFFAOYSA-M
MW314.77 g/mol
LogP-2.99
Rot. Bonds5

About methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride

methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride (PubChem CID 2857909) has the molecular formula C14H19ClN2O4 and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride.

Molecular Properties

Compound Namemethyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride
PubChem CID2857909
Molecular FormulaC14H19ClN2O4
Molecular Weight314.77 g/mol
Exact Mass314.10
IUPAC Namemethyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride
SMILESCOC(=O)c1ccc2c(c1)n(CCO)c(C)[n+]2CCO.[Cl-]
InChIInChI=1S/C14H19N2O4.ClH/c1-10-15(5-7-17)12-4-3-11(14(19)20-2)9-13(12)16(10)6-8-18;/h3-4,9,17-18H,5-8H2,1-2H3;1H/q+1;/p-1
InChIKeyVYIDTABOMRUQNT-UHFFFAOYSA-M
XLogP-2.99
TPSA75.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 5-2.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
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
methyl 1-cyclohexyl-3-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 785011
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
methyl 1-(2-hydroxyethyl)-3,5-dimethylpyrrole-2-carboxylate
CID 112709807
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
methyl 3-(2-methoxy-2-oxoethyl)-4-methylbenzoate
CID 59212520
2-amino-1-(1,3-diethyl-2-methylbenzimidazol-1-ium-5-yl)ethanone
CID 170860268
methyl 2-(aminomethyl)-1-methylindole-6-carboxylate
CID 84786095
ethyl 3-[2-(benzylamino)-2-oxoethyl]-1-ethyl-2-methylbenzimidazol-1-ium-5-carboxylate
CID 8829930

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride?
The IUPAC name of methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride (CID 2857909) is methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride.
What is the SMILES notation for methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride?
The canonical SMILES for methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride is COC(=O)c1ccc2c(c1)n(CCO)c(C)[n+]2CCO.[Cl-].
What is the InChIKey of methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride?
The InChIKey is VYIDTABOMRUQNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19N2O4.ClH/c1-10-15(5-7-17)12-4-3-11(14(19)20-2)9-13(12)16(10)6-8-18;/h3-4,9,17-18H,5-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride?
methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride has a molecular weight of 314.77 g/mol, XLogP of -2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-bis(2-hydroxyethyl)-2-methylbenzimidazol-1-ium-5-carboxylate chloride is sourced from PubChem (CID 2857909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).