2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate

C11H16N3O3+ — CID 19829104

IUPAC2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate
SMILES[H]/N=C(\N)COCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C11H16N3O3/c1-14-4-2-3-9(7-14)11(15)17-6-5-16-8-10(12)13/h2-4,7H,5-6,8H2,1H3,(H3,12,13)/q+1
InChIKeyZGVHFMXEHYLSQX-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.38
Rot. Bonds6

About 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate

2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate (PubChem CID 19829104) has the molecular formula C11H16N3O3+ and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate
PubChem CID19829104
Molecular FormulaC11H16N3O3+
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Name2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate
SMILES[H]/N=C(\N)COCCOC(=O)c1ccc[n+](C)c1
InChIInChI=1S/C11H16N3O3/c1-14-4-2-3-9(7-14)11(15)17-6-5-16-8-10(12)13/h2-4,7H,5-6,8H2,1H3,(H3,12,13)/q+1
InChIKeyZGVHFMXEHYLSQX-UHFFFAOYSA-N
XLogP-0.38
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-methylpyridin-1-ium-3-carboxylate chloride
CID 3084022
methyl 1-methylpyridin-1-ium-3-carboxylate bromide
CID 117061302
but-2-enyl 1-methylpyridin-1-ium-3-carboxylate
CID 70623864
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
8-(2-phenylmethoxyphenoxy)octyl 1-methylpyridin-1-ium-3-carboxylate iodide
CID 11671438
methane;3-(4-phenoxyphenoxy)propyl 1-methylpyridin-1-ium-3-carboxylate
CID 159733455
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 1-methylpyridin-1-ium-3-carboxylate
CID 59745063
butyl 1-methylpyridin-1-ium-3-carboxylate;octyl sulfate
CID 87431787
2-(2-phenoxyethoxy)ethanimidamide
CID 24689502
2-[2-[2-[2-(4-acetylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 4-acetylbenzoate
CID 157029099
[(1-methylpyridin-1-ium-3-carbonyl)amino]methyl benzoate iodide
CID 138705862
benzoic acid;2-(2-benzoyloxyethoxy)ethyl benzoate
CID 162019063

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate?
The IUPAC name of 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate (CID 19829104) is 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate?
The canonical SMILES for 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate is [H]/N=C(\N)COCCOC(=O)c1ccc[n+](C)c1.
What is the InChIKey of 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate?
The InChIKey is ZGVHFMXEHYLSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3O3/c1-14-4-2-3-9(7-14)11(15)17-6-5-16-8-10(12)13/h2-4,7H,5-6,8H2,1H3,(H3,12,13)/q+1.
What are the key properties of 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate?
2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate has a molecular weight of 238.27 g/mol, XLogP of -0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-iminoethoxy)ethyl 1-methylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 19829104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).