(NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine

C22H32N4O4+2 — CID 135891773

IUPAC(NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1cccc(OCCCCCCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
InChIInChI=1S/C22H30N4O4/c1-25-13-9-11-21(19(25)17-23-27)29-15-7-5-3-4-6-8-16-30-22-12-10-14-26(2)20(22)18-24-28/h9-14,17-18H,3-8,15-16H2,1-2H3/p+2
InChIKeyDLMVJZNFSICSDF-UHFFFAOYSA-P
MW416.52 g/mol
LogP2.75
Rot. Bonds13

About (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine

(NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine (PubChem CID 135891773) has the molecular formula C22H32N4O4+2 and a molecular weight of 416.52 g/mol. Its IUPAC name is (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
PubChem CID135891773
Molecular FormulaC22H32N4O4+2
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
SMILESC[n+]1cccc(OCCCCCCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O
InChIInChI=1S/C22H30N4O4/c1-25-13-9-11-21(19(25)17-23-27)29-15-7-5-3-4-6-8-16-30-22-12-10-14-26(2)20(22)18-24-28/h9-14,17-18H,3-8,15-16H2,1-2H3/p+2
InChIKeyDLMVJZNFSICSDF-UHFFFAOYSA-P
XLogP2.75
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.75
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

(NE)-N-[[3-[3-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxypropoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135507380
(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-[(1,3-dimethylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 162648523
(NZ)-N-[(2-heptoxyphenyl)methylidene]hydroxylamine
CID 112720770
(NE)-N-[(5-chloro-2-hexoxyphenyl)methylidene]hydroxylamine
CID 42184829
N-[(3-hexoxy-4-methoxyphenyl)methylidene]hydroxylamine
CID 20986617
N-[[2-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]hydroxylamine
CID 20991908
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
CID 139621951
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

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine (CID 135891773) is (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine is C[n+]1cccc(OCCCCCCCCOc2ccc[n+](C)c2/C=N/O)c1/C=N/O.
What is the InChIKey of (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
The InChIKey is DLMVJZNFSICSDF-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H30N4O4/c1-25-13-9-11-21(19(25)17-23-27)29-15-7-5-3-4-6-8-16-30-22-12-10-14-26(2)20(22)18-24-28/h9-14,17-18H,3-8,15-16H2,1-2H3/p+2.
What are the key properties of (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine?
(NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine has a molecular weight of 416.52 g/mol, XLogP of 2.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[8-[2-[(E)-hydroxyiminomethyl]-1-methylpyridin-1-ium-3-yl]oxyoctoxy]-1-methylpyridin-1-ium-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135891773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).