(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride

C13H14Cl2IN3O2 — CID 135765104

IUPAC(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
SMILESO/N=C\c1cccc[n+]1COC[n+]1cccc(I)c1.[Cl-].[Cl-]
InChIInChI=1S/C13H13IN3O2.2ClH/c14-12-4-3-6-16(9-12)10-19-11-17-7-2-1-5-13(17)8-15-18;;/h1-9H,10-11H2;2*1H/q+1;;/p-1
InChIKeyFVLVPYHDPOCWHH-UHFFFAOYSA-M
MW442.08 g/mol
LogP-4.69
Rot. Bonds5

About (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride

(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride (PubChem CID 135765104) has the molecular formula C13H14Cl2IN3O2 and a molecular weight of 442.08 g/mol. Its IUPAC name is (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride.

Molecular Properties

Compound Name(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
PubChem CID135765104
Molecular FormulaC13H14Cl2IN3O2
Molecular Weight442.08 g/mol
Exact Mass440.95
IUPAC Name(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
SMILESO/N=C\c1cccc[n+]1COC[n+]1cccc(I)c1.[Cl-].[Cl-]
InChIInChI=1S/C13H13IN3O2.2ClH/c14-12-4-3-6-16(9-12)10-19-11-17-7-2-1-5-13(17)8-15-18;;/h1-9H,10-11H2;2*1H/q+1;;/p-1
InChIKeyFVLVPYHDPOCWHH-UHFFFAOYSA-M
XLogP-4.69
TPSA49.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.08
LogP ≤ 5-4.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135525269
(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135770254
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]butan-1-one dichloride
CID 135959449
[1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
CID 173451304
(NE)-N-[[1-[[(Z)-4-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxy]but-2-enoxy]methyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135894071
1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
1-[1-[[2-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2,2-dimethylpropan-1-one diiodide
CID 135770300
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone
CID 135959478
1-[[2-[(E)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135525271
1-[[2-[(Z)-hydroxyiminomethyl]-6-tritiopyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide dichloride
CID 135855790
(NE)-N-[[1-[[3-[(Z)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]methylidene]hydroxylamine;methanesulfonate
CID 46229959
N-[(1-but-3-ynylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 159783647

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride (CID 135765104) is (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride is O/N=C\c1cccc[n+]1COC[n+]1cccc(I)c1.[Cl-].[Cl-].
What is the InChIKey of (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
The InChIKey is FVLVPYHDPOCWHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13IN3O2.2ClH/c14-12-4-3-6-16(9-12)10-19-11-17-7-2-1-5-13(17)8-15-18;;/h1-9H,10-11H2;2*1H/q+1;;/p-1.
What are the key properties of (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride has a molecular weight of 442.08 g/mol, XLogP of -4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135765104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).