(NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

C15H19N2O2+ — CID 6381396

IUPAC(NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESCOc1ccc(/C=C2C(=N/O)/C3CC[NH+]/2CC3)cc1
InChIInChI=1S/C15H18N2O2/c1-19-13-4-2-11(3-5-13)10-14-15(16-18)12-6-8-17(14)9-7-12/h2-5,10,12,18H,6-9H2,1H3/p+1/b14-10-,16-15+
InChIKeyGPVWFCAJCLWTPF-LNQZIOOASA-O
MW259.33 g/mol
LogP1.17
Rot. Bonds2

About (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

(NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (PubChem CID 6381396) has the molecular formula C15H19N2O2+ and a molecular weight of 259.33 g/mol. Its IUPAC name is (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
PubChem CID6381396
Molecular FormulaC15H19N2O2+
Molecular Weight259.33 g/mol
Exact Mass259.14
IUPAC Name(NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESCOc1ccc(/C=C2C(=N/O)/C3CC[NH+]/2CC3)cc1
InChIInChI=1S/C15H18N2O2/c1-19-13-4-2-11(3-5-13)10-14-15(16-18)12-6-8-17(14)9-7-12/h2-5,10,12,18H,6-9H2,1H3/p+1/b14-10-,16-15+
InChIKeyGPVWFCAJCLWTPF-LNQZIOOASA-O
XLogP1.17
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(NE)-N-[(2R,6E)-2-[(S)-(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine
CID 98392642
(NE)-N-[(6E)-2-[(hydroxyamino)-(4-methoxyphenyl)methyl]-6-[(4-methoxyphenyl)methylidene]cyclohexylidene]hydroxylamine
CID 6477176
(E)-3-(4-methoxyphenyl)prop-2-enoic acid;methylcyclopropane
CID 67564177
4-[(4-methoxyphenyl)methylidene]piperidine
CID 20811455
3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropylidene)piperazine-2,5-diol
CID 163086168
(4-methoxyphenyl) N'-hydroxycarbamimidate
CID 71376980
1-(4-methoxyphenyl)-N-[(1R,2R)-2-[(4-methoxyphenyl)methylideneamino]cyclohexyl]methanimine
CID 11348682
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1-[(E)-2-fluoroprop-1-enyl]-4-methoxybenzene
CID 125475931
(2E,3R)-2-[(4-propan-2-yloxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ol
CID 7380076
(E)-3-(4-methoxyphenyl)prop-2-ene-1,1-diol
CID 88979121
N-[2,4-bis(4-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-ylidene]hydroxylamine
CID 75164270

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (CID 6381396) is (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is COc1ccc(/C=C2C(=N/O)/C3CC[NH+]/2CC3)cc1.
What is the InChIKey of (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The InChIKey is GPVWFCAJCLWTPF-LNQZIOOASA-O. The full InChI is InChI=1S/C15H18N2O2/c1-19-13-4-2-11(3-5-13)10-14-15(16-18)12-6-8-17(14)9-7-12/h2-5,10,12,18H,6-9H2,1H3/p+1/b14-10-,16-15+.
What are the key properties of (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
(NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine has a molecular weight of 259.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2Z)-2-[(4-methoxyphenyl)methylidene]-1-azoniabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is sourced from PubChem (CID 6381396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).