(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

C18H24N4O4+2 — CID 135898036

IUPAC(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cc[n+](CCOCCOCC[n+]2ccc(/C=N/O)cc2)cc1
InChIInChI=1S/C18H22N4O4/c23-19-15-17-1-5-21(6-2-17)9-11-25-13-14-26-12-10-22-7-3-18(4-8-22)16-20-24/h1-8,15-16H,9-14H2/p+2
InChIKeyCIODODSXWZFTSC-UHFFFAOYSA-P
MW360.41 g/mol
LogP0.61
Rot. Bonds11

About (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (PubChem CID 135898036) has the molecular formula C18H24N4O4+2 and a molecular weight of 360.41 g/mol. Its IUPAC name is (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
PubChem CID135898036
Molecular FormulaC18H24N4O4+2
Molecular Weight360.41 g/mol
Exact Mass360.18
IUPAC Name(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
SMILESO/N=C/c1cc[n+](CCOCCOCC[n+]2ccc(/C=N/O)cc2)cc1
InChIInChI=1S/C18H22N4O4/c23-19-15-17-1-5-21(6-2-17)9-11-25-13-14-26-12-10-22-7-3-18(4-8-22)16-20-24/h1-8,15-16H,9-14H2/p+2
InChIKeyCIODODSXWZFTSC-UHFFFAOYSA-P
XLogP0.61
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine with MolForge

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Related Compounds

(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-[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
(NE)-N-[[1-[2-[2-[3-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine dibromide
CID 11962149
N-[[1-(3-bromopropyl)pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136745960
(NZ)-N-[[1-[3-(4-methylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135765102
N-[[1-[3-[4-[(Z)-methoxyiminomethyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 136851378
(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-ethylpyridin-1-ium-4-yl)methylidene]hydroxylamine iodide
CID 137086779
N-[[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 5167663

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The IUPAC name of (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) is (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is O/N=C/c1cc[n+](CCOCCOCC[n+]2ccc(/C=N/O)cc2)cc1.
What is the InChIKey of (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
The InChIKey is CIODODSXWZFTSC-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H22N4O4/c23-19-15-17-1-5-21(6-2-17)9-11-25-13-14-26-12-10-22-7-3-18(4-8-22)16-20-24/h1-8,15-16H,9-14H2/p+2.
What are the key properties of (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?
(NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine has a molecular weight of 360.41 g/mol, XLogP of 0.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-[2-[2-[2-[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]ethoxy]ethoxy]ethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135898036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).