(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride

C20H26Cl2N4O4 — CID 135925449

IUPAC(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESO/N=C/c1cc[n+](COC2CCC(OC[n+]3ccc(/C=N/O)cc3)CC2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C20H24N4O4.2ClH/c25-21-13-17-5-9-23(10-6-17)15-27-19-1-2-20(4-3-19)28-16-24-11-7-18(8-12-24)14-22-26;;/h5-14,19-20H,1-4,15-16H2;2*1H
InChIKeyOSDBJMYIUDLIRI-UHFFFAOYSA-N
MW457.36 g/mol
LogP-4.15
Rot. Bonds8

About (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride

(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride (PubChem CID 135925449) has the molecular formula C20H26Cl2N4O4 and a molecular weight of 457.36 g/mol. Its IUPAC name is (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.

Molecular Properties

Compound Name(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
PubChem CID135925449
Molecular FormulaC20H26Cl2N4O4
Molecular Weight457.36 g/mol
Exact Mass456.13
IUPAC Name(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride
SMILESO/N=C/c1cc[n+](COC2CCC(OC[n+]3ccc(/C=N/O)cc3)CC2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C20H24N4O4.2ClH/c25-21-13-17-5-9-23(10-6-17)15-27-19-1-2-20(4-3-19)28-16-24-11-7-18(8-12-24)14-22-26;;/h5-14,19-20H,1-4,15-16H2;2*1H
InChIKeyOSDBJMYIUDLIRI-UHFFFAOYSA-N
XLogP-4.15
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 5-4.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride with MolForge

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Related Compounds

(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
(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-[8-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135878482
(NE)-N-[[1-[10-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dibromide
CID 135914413
N-[[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 5167663
hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135928232
(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-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135898036
(NE)-N-[(1-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
CID 137086779
1-[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135867725
N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136745960

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (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) is (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is O/N=C/c1cc[n+](COC2CCC(OC[n+]3ccc(/C=N/O)cc3)CC2)cc1.[Cl-].[Cl-].
What is the InChIKey of (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
The InChIKey is OSDBJMYIUDLIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.2ClH/c25-21-13-17-5-9-23(10-6-17)15-27-19-1-2-20(4-3-19)28-16-24-11-7-18(8-12-24)14-22-26;;/h5-14,19-20H,1-4,15-16H2;2*1H.
What are the key properties of (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride?
(NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride has a molecular weight of 457.36 g/mol, XLogP of -4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[[4-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]cyclohexyl]oxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135925449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).