(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate

C8H12N2O5S — CID 135539491

IUPAC(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O.CH4O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)
InChIKeyOVPHBYQAKDEEBD-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.59
Rot. Bonds2

About (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate

(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate (PubChem CID 135539491) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate.

Molecular Properties

Compound Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate
PubChem CID135539491
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O.CH4O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)
InChIKeyOVPHBYQAKDEEBD-UHFFFAOYSA-N
XLogP-0.59
TPSA102.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate?
The IUPAC name of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate (CID 135539491) is (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate.
What is the SMILES notation for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate?
The canonical SMILES for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate is COS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O.
What is the InChIKey of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate?
The InChIKey is OVPHBYQAKDEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.CH4O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4).
What are the key properties of (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate?
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate has a molecular weight of 248.26 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;methyl sulfate is sourced from PubChem (CID 135539491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).