1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride

C14H16Cl2N4O3 — CID 138399202

IUPAC1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\[O-])c1ccc[n+](COC[n+]2cccc(/C([O-])=N/[H])c2)c1
InChIInChI=1S/C14H14N4O3.2ClH/c15-13(19)11-3-1-5-17(7-11)9-21-10-18-6-2-4-12(8-18)14(16)20;;/h1-8H,9-10H2,(H2-2,15,16,19,20);2*1H
InChIKeyZXYHLJHQRVJJJV-UHFFFAOYSA-N
MW359.21 g/mol
LogP-0.89
Rot. Bonds6

About 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride

1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride (PubChem CID 138399202) has the molecular formula C14H16Cl2N4O3 and a molecular weight of 359.21 g/mol. Its IUPAC name is 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride.

Molecular Properties

Compound Name1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride
PubChem CID138399202
Molecular FormulaC14H16Cl2N4O3
Molecular Weight359.21 g/mol
Exact Mass358.06
IUPAC Name1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\[O-])c1ccc[n+](COC[n+]2cccc(/C([O-])=N/[H])c2)c1
InChIInChI=1S/C14H14N4O3.2ClH/c15-13(19)11-3-1-5-17(7-11)9-21-10-18-6-2-4-12(8-18)14(16)20;;/h1-8H,9-10H2,(H2-2,15,16,19,20);2*1H
InChIKeyZXYHLJHQRVJJJV-UHFFFAOYSA-N
XLogP-0.89
TPSA110.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride?
The IUPAC name of 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride (CID 138399202) is 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride.
What is the SMILES notation for 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride?
The canonical SMILES for 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride is Cl.Cl.[H]/N=C(\[O-])c1ccc[n+](COC[n+]2cccc(/C([O-])=N/[H])c2)c1.
What is the InChIKey of 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride?
The InChIKey is ZXYHLJHQRVJJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3.2ClH/c15-13(19)11-3-1-5-17(7-11)9-21-10-18-6-2-4-12(8-18)14(16)20;;/h1-8H,9-10H2,(H2-2,15,16,19,20);2*1H.
What are the key properties of 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride?
1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride has a molecular weight of 359.21 g/mol, XLogP of -0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(C-oxidocarbonimidoyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-carboximidate;dihydrochloride is sourced from PubChem (CID 138399202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).