(NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine

C17H22N4O4+2 — CID 135507380

IUPAC(NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
InChIInChI=1S/C17H20N4O4/c1-20-8-3-6-16(14(20)12-18-22)24-10-5-11-25-17-7-4-9-21(2)15(17)13-19-23/h3-4,6-9,12-13H,5,10-11H2,1-2H3/p+2
InChIKeyIBOONGYVIFFCDR-UHFFFAOYSA-P
MW346.39 g/mol
LogP0.80
Rot. Bonds8

About (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine

(NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135507380) has the molecular formula C17H22N4O4+2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID135507380
Molecular FormulaC17H22N4O4+2
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
InChIInChI=1S/C17H20N4O4/c1-20-8-3-6-16(14(20)12-18-22)24-10-5-11-25-17-7-4-9-21(2)15(17)13-19-23/h3-4,6-9,12-13H,5,10-11H2,1-2H3/p+2
InChIKeyIBOONGYVIFFCDR-UHFFFAOYSA-P
XLogP0.80
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 50.80
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'}

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Related Compounds

(NZ)-N-[[3-[3-[2-[(Z)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine diiodide
CID 135686665
(NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135891773
(NE)-N-[(1,3-dimethylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 162648523
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770
N-[[2-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20991908
N-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22680848
N-[(2-prop-2-enoxyphenyl)methylidene]hydroxylamine
CID 659181
N-[[2-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20989546
N-[[5-bromo-3-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22687784
N-[[3-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22683329
methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135573580
N-[[2-[2-(4-phenylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 22681760

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine (CID 135507380) is (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine is C[n+]1cccc(OCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O.
What is the InChIKey of (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is IBOONGYVIFFCDR-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H20N4O4/c1-20-8-3-6-16(14(20)12-18-22)24-10-5-11-25-17-7-4-9-21(2)15(17)13-19-23/h3-4,6-9,12-13H,5,10-11H2,1-2H3/p+2.
What are the key properties of (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 346.39 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135507380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).