2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium

C13H21N3O3+2 — CID 135683646

IUPAC2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium
SMILESCCOC(=O)c1ccc(/C=N\O)[n+](CC[NH+](C)C)c1
InChIInChI=1S/C13H19N3O3/c1-4-19-13(17)11-5-6-12(9-14-18)16(10-11)8-7-15(2)3/h5-6,9-10H,4,7-8H2,1-3H3/p+2
InChIKeyWJZFGYKKLOGFQI-UHFFFAOYSA-P
MW267.33 g/mol
LogP-0.90
Rot. Bonds6

About 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium

2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium (PubChem CID 135683646) has the molecular formula C13H21N3O3+2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium
PubChem CID135683646
Molecular FormulaC13H21N3O3+2
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium
SMILESCCOC(=O)c1ccc(/C=N\O)[n+](CC[NH+](C)C)c1
InChIInChI=1S/C13H19N3O3/c1-4-19-13(17)11-5-6-12(9-14-18)16(10-11)8-7-15(2)3/h5-6,9-10H,4,7-8H2,1-3H3/p+2
InChIKeyWJZFGYKKLOGFQI-UHFFFAOYSA-P
XLogP-0.90
TPSA67.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride
CID 135698940
ethyl 2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-4-carboxylate
CID 135467733
ethyl 4-(3-methylbut-2-enoyl)benzoate
CID 91373668
ethyl 6-chloro-1-oxidopyridin-1-ium-3-carboxylate
CID 11252660
2-[(4-ethoxycarbonylphenyl)sulfonylamino]ethyl-dimethylazanium
CID 8716763
ethyl 4-[5-[(E)-hydroxyiminomethyl]furan-2-yl]benzoate
CID 5343083
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-[(Z)-but-2-en-2-yl]benzoate
CID 145025321
ethyl 1-methylpyridin-1-ium-4-carboxylate;hydroiodide
CID 126957218

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium (CID 135683646) is 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium is CCOC(=O)c1ccc(/C=N\O)[n+](CC[NH+](C)C)c1.
What is the InChIKey of 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium?
The InChIKey is WJZFGYKKLOGFQI-UHFFFAOYSA-P. The full InChI is InChI=1S/C13H19N3O3/c1-4-19-13(17)11-5-6-12(9-14-18)16(10-11)8-7-15(2)3/h5-6,9-10H,4,7-8H2,1-3H3/p+2.
What are the key properties of 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium?
2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium has a molecular weight of 267.33 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethoxycarbonyl-2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 135683646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).