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

C8H13N2O5S+ — CID 135573580

IUPACmethyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
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)/p+1
InChIKeyOVPHBYQAKDEEBD-UHFFFAOYSA-O
MW249.27 g/mol
LogP-0.25
Rot. Bonds2

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

methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (PubChem CID 135573580) has the molecular formula C8H13N2O5S+ and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Namemethyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
PubChem CID135573580
Molecular FormulaC8H13N2O5S+
Molecular Weight249.27 g/mol
Exact Mass249.05
IUPAC Namemethyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
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)/p+1
InChIKeyOVPHBYQAKDEEBD-UHFFFAOYSA-O
XLogP-0.25
TPSA100.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
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 methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The IUPAC name of methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (CID 135573580) is methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The canonical SMILES for methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is COS(=O)(=O)O.C[n+]1ccccc1/C=N\O.
What is the InChIKey of methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The InChIKey is OVPHBYQAKDEEBD-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine has a molecular weight of 249.27 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135573580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).