2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate

C15H21N2O3+ — CID 129230546

IUPAC2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate
SMILESCCc1n(CC(=O)OCCOC)c2ccccc2[n+]1C
InChIInChI=1S/C15H21N2O3/c1-4-14-16(2)12-7-5-6-8-13(12)17(14)11-15(18)20-10-9-19-3/h5-8H,4,9-11H2,1-3H3/q+1
InChIKeyRBYVQYXUXHTCHX-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.22
Rot. Bonds6

About 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate

2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate (PubChem CID 129230546) has the molecular formula C15H21N2O3+ and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate
PubChem CID129230546
Molecular FormulaC15H21N2O3+
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate
SMILESCCc1n(CC(=O)OCCOC)c2ccccc2[n+]1C
InChIInChI=1S/C15H21N2O3/c1-4-14-16(2)12-7-5-6-8-13(12)17(14)11-15(18)20-10-9-19-3/h5-8H,4,9-11H2,1-3H3/q+1
InChIKeyRBYVQYXUXHTCHX-UHFFFAOYSA-N
XLogP1.22
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,3-dimethylbenzimidazol-3-ium-1-yl)acetate
CID 3560881
decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate
CID 3092514
decyl 2-[3-methyl-2-[(3-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate chloride
CID 23724249
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 3149707
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 44656284
ethyl 2-(2-methyl-3-phenacylbenzimidazol-3-ium-1-yl)acetate;hydrobromide
CID 126957002
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4281031
ethyl 2-(3-methylbenzimidazol-3-ium-1-yl)acetate bromide
CID 10566034
2-propoxyethyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 82161929
2-(2-amino-3-methylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
CID 3917059
1-(3-chlorophenoxy)-3-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885214

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate?
The IUPAC name of 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate (CID 129230546) is 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate.
What is the SMILES notation for 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate?
The canonical SMILES for 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate is CCc1n(CC(=O)OCCOC)c2ccccc2[n+]1C.
What is the InChIKey of 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate?
The InChIKey is RBYVQYXUXHTCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O3/c1-4-14-16(2)12-7-5-6-8-13(12)17(14)11-15(18)20-10-9-19-3/h5-8H,4,9-11H2,1-3H3/q+1.
What are the key properties of 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate?
2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate has a molecular weight of 277.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)acetate is sourced from PubChem (CID 129230546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).