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

C13H21Cl2N3O3 — CID 135698940

IUPAC2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride
SMILESCCOC(=O)c1ccc(/C=N/O)[n+](CC[NH+](C)C)c1.[Cl-].[Cl-]
InChIInChI=1S/C13H19N3O3.2ClH/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;2*1H
InChIKeyVWWAISQZSRLZPL-UHFFFAOYSA-N
MW338.24 g/mol
LogP-6.89
Rot. Bonds6

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

2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride (PubChem CID 135698940) has the molecular formula C13H21Cl2N3O3 and a molecular weight of 338.24 g/mol. Its IUPAC name is 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride.

Molecular Properties

Compound Name2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride
PubChem CID135698940
Molecular FormulaC13H21Cl2N3O3
Molecular Weight338.24 g/mol
Exact Mass337.10
IUPAC Name2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride
SMILESCCOC(=O)c1ccc(/C=N/O)[n+](CC[NH+](C)C)c1.[Cl-].[Cl-]
InChIInChI=1S/C13H19N3O3.2ClH/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;2*1H
InChIKeyVWWAISQZSRLZPL-UHFFFAOYSA-N
XLogP-6.89
TPSA67.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 5-6.89
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-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium
CID 135683646
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
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride?
The IUPAC name of 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride (CID 135698940) is 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride.
What is the SMILES notation for 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride?
The canonical SMILES for 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride is CCOC(=O)c1ccc(/C=N/O)[n+](CC[NH+](C)C)c1.[Cl-].[Cl-].
What is the InChIKey of 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride?
The InChIKey is VWWAISQZSRLZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3.2ClH/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;2*1H.
What are the key properties of 2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride?
2-[5-ethoxycarbonyl-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride has a molecular weight of 338.24 g/mol, XLogP of -6.89, 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-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl-dimethylazanium dichloride is sourced from PubChem (CID 135698940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).