(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine

C15H16N4O4 — CID 12604360

IUPAC(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine
SMILES[O-][n+]1ccc(/C=N/OCCCO/N=C/c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C15H16N4O4/c20-18-6-2-14(3-7-18)12-16-22-10-1-11-23-17-13-15-4-8-19(21)9-5-15/h2-9,12-13H,1,10-11H2/b16-12+,17-13+
InChIKeyZNIFXOGRMKLURH-UNZYHPAISA-N
MW316.32 g/mol
LogP0.74
Rot. Bonds8

About (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine

(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine (PubChem CID 12604360) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine
PubChem CID12604360
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Name(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine
SMILES[O-][n+]1ccc(/C=N/OCCCO/N=C/c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C15H16N4O4/c20-18-6-2-14(3-7-18)12-16-22-10-1-11-23-17-13-15-4-8-19(21)9-5-15/h2-9,12-13H,1,10-11H2/b16-12+,17-13+
InChIKeyZNIFXOGRMKLURH-UNZYHPAISA-N
XLogP0.74
TPSA97.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.74
H-Bond Donors ≤ 50
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': 'N_oxide', '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

(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-propoxymethanimine
CID 20844933
4-[(E)-4-[(E)-(4-hydroxyphenyl)methylideneamino]oxybutoxyiminomethyl]phenol
CID 139207565
(E)-N-heptoxy-1-phenylmethanimine
CID 11241455
(E)-N-octoxy-1-phenylmethanimine
CID 25012804
3-[(E)-(4-fluorophenyl)methylideneamino]oxypropan-1-amine
CID 58685118
methanethiol;(E)-N-oxido-1-(1-oxidopyridin-1-ium-4-yl)methanimine;yttrium
CID 162004220
2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione
CID 10843237
3-[4-[(E)-(2-chlorophenyl)methoxyiminomethyl]pyridin-1-ium-1-yl]propan-1-ol
CID 10883544
4-[3-[(4-tert-butylphenyl)methylideneamino]oxypropoxy]benzaldehyde
CID 86597392
(E)-N-[2-(1-methylazepan-1-ium-1-yl)ethoxy]-1-(1-methylpyridin-1-ium-4-yl)methanimine diiodide
CID 12604357
4-[(Z)-6-[(Z)-2-oxopropylideneamino]oxyhexoxyiminomethyl]benzaldehyde
CID 91546064
1-phenyl-N-(2-trimethylsilylethoxy)methanimine
CID 86645112

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine?
The IUPAC name of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine (CID 12604360) is (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine.
What is the SMILES notation for (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine?
The canonical SMILES for (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine is [O-][n+]1ccc(/C=N/OCCCO/N=C/c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine?
The InChIKey is ZNIFXOGRMKLURH-UNZYHPAISA-N. The full InChI is InChI=1S/C15H16N4O4/c20-18-6-2-14(3-7-18)12-16-22-10-1-11-23-17-13-15-4-8-19(21)9-5-15/h2-9,12-13H,1,10-11H2/b16-12+,17-13+.
What are the key properties of (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine?
(E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine has a molecular weight of 316.32 g/mol, XLogP of 0.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-oxidopyridin-1-ium-4-yl)-N-[3-[(E)-(1-oxidopyridin-1-ium-4-yl)methylideneamino]oxypropoxy]methanimine is sourced from PubChem (CID 12604360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).