(NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride

C15H19Cl2N3O2S — CID 135770166

IUPAC(NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESCCSc1cc[n+](COC[n+]2ccc(/C=N\O)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H18N3O2S.2ClH/c1-2-21-15-5-9-18(10-6-15)13-20-12-17-7-3-14(4-8-17)11-16-19;;/h3-11H,2,12-13H2,1H3;2*1H/q+1;;/p-1
InChIKeyKRHSDTGFEPBZFJ-UHFFFAOYSA-M
MW376.31 g/mol
LogP-4.18
Rot. Bonds7

About (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride

(NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (PubChem CID 135770166) has the molecular formula C15H19Cl2N3O2S and a molecular weight of 376.31 g/mol. Its IUPAC name is (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.

Molecular Properties

Compound Name(NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
PubChem CID135770166
Molecular FormulaC15H19Cl2N3O2S
Molecular Weight376.31 g/mol
Exact Mass375.06
IUPAC Name(NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESCCSc1cc[n+](COC[n+]2ccc(/C=N\O)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H18N3O2S.2ClH/c1-2-21-15-5-9-18(10-6-15)13-20-12-17-7-3-14(4-8-17)11-16-19;;/h3-11H,2,12-13H2,1H3;2*1H/q+1;;/p-1
InChIKeyKRHSDTGFEPBZFJ-UHFFFAOYSA-M
XLogP-4.18
TPSA49.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 5-4.18
H-Bond Donors ≤ 51
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

hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135928232
1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135867725
(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
CID 137086779
N-[[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 5167663
(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
CID 135925449
(NE)-N-[[1-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine bromide
CID 137093036
(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135898036
(NZ)-N-[[1-[4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765071
(NZ)-N-[[1-[[4-[[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765047
(NZ)-N-[[1-[10-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765137
(NZ)-N-[[1-[(E)-4-[4-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]but-2-enyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135754279
(NE)-N-[[1-[2-(diethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135897231

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (CID 135770166) is (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is CCSc1cc[n+](COC[n+]2ccc(/C=N\O)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The InChIKey is KRHSDTGFEPBZFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18N3O2S.2ClH/c1-2-21-15-5-9-18(10-6-15)13-20-12-17-7-3-14(4-8-17)11-16-19;;/h3-11H,2,12-13H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
(NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride has a molecular weight of 376.31 g/mol, XLogP of -4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[1-[(4-ethylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135770166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).