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

C8H12N2O4S — CID 135476791

IUPACmethanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESCS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)
InChIKeyWWZYJJGFUIAWNW-UHFFFAOYSA-N
MW232.26 g/mol
LogP-0.52
Rot. Bonds1

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

methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (PubChem CID 135476791) has the molecular formula C8H12N2O4S and a molecular weight of 232.26 g/mol. Its IUPAC name is methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Namemethanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
PubChem CID135476791
Molecular FormulaC8H12N2O4S
Molecular Weight232.26 g/mol
Exact Mass232.05
IUPAC Namemethanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESCS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O
InChIInChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)
InChIKeyWWZYJJGFUIAWNW-UHFFFAOYSA-N
XLogP-0.52
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The IUPAC name of methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (CID 135476791) is methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The canonical SMILES for methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is CS(=O)(=O)[O-].C[n+]1ccccc1/C=N/O.
What is the InChIKey of methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The InChIKey is WWZYJJGFUIAWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.CH4O3S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine has a molecular weight of 232.26 g/mol, XLogP of -0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135476791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).