(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride

C14H17Cl2N3O2 — CID 135770254

IUPAC(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
SMILESCc1cc[n+](COC[n+]2ccccc2/C=N\O)cc1.[Cl-].[Cl-]
InChIInChI=1S/C14H16N3O2.2ClH/c1-13-5-8-16(9-6-13)11-19-12-17-7-3-2-4-14(17)10-15-18;;/h2-10H,11-12H2,1H3;2*1H/q+1;;/p-1
InChIKeyQKXFNTOXVSUVLS-UHFFFAOYSA-M
MW330.22 g/mol
LogP-4.98
Rot. Bonds5

About (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride

(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride (PubChem CID 135770254) has the molecular formula C14H17Cl2N3O2 and a molecular weight of 330.22 g/mol. Its IUPAC name is (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride.

Molecular Properties

Compound Name(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
PubChem CID135770254
Molecular FormulaC14H17Cl2N3O2
Molecular Weight330.22 g/mol
Exact Mass329.07
IUPAC Name(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
SMILESCc1cc[n+](COC[n+]2ccccc2/C=N\O)cc1.[Cl-].[Cl-]
InChIInChI=1S/C14H16N3O2.2ClH/c1-13-5-8-16(9-6-13)11-19-12-17-7-3-2-4-14(17)10-15-18;;/h2-10H,11-12H2,1H3;2*1H/q+1;;/p-1
InChIKeyQKXFNTOXVSUVLS-UHFFFAOYSA-M
XLogP-4.98
TPSA49.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 5-4.98
H-Bond Donors ≤ 51
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'}, {'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
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-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]-(4-methylphenyl)methanone
CID 173451304
(NZ)-N-[[1-[(3-iodopyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride
CID 135765104
(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-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]-2-phenylethanone
CID 135959478
1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
1-[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-3-yl]butan-1-one dichloride
CID 135959449
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
1-[[2-(ethoxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
CID 72542341
1-[[4-(hydroxyiminomethyl)-2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide
CID 172916187

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
The IUPAC name of (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride (CID 135770254) is (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride.
What is the SMILES notation for (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
The canonical SMILES for (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride is Cc1cc[n+](COC[n+]2ccccc2/C=N\O)cc1.[Cl-].[Cl-].
What is the InChIKey of (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
The InChIKey is QKXFNTOXVSUVLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16N3O2.2ClH/c1-13-5-8-16(9-6-13)11-19-12-17-7-3-2-4-14(17)10-15-18;;/h2-10H,11-12H2,1H3;2*1H/q+1;;/p-1.
What are the key properties of (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride?
(NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride has a molecular weight of 330.22 g/mol, XLogP of -4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[1-[(4-methylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine dichloride is sourced from PubChem (CID 135770254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).