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

C7H10N2O5S — CID 135959467

IUPAChydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESC[n+]1ccccc1/C=N/O.O=S(=O)([O-])O
InChIInChI=1S/C7H8N2O.H2O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;(H2,1,2,3,4)
InChIKeyKCBOCPKPKVNVBY-UHFFFAOYSA-N
MW234.23 g/mol
LogP-0.68
Rot. Bonds1

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

hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (PubChem CID 135959467) has the molecular formula C7H10N2O5S and a molecular weight of 234.23 g/mol. Its IUPAC name is hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.

Molecular Properties

Compound Namehydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
PubChem CID135959467
Molecular FormulaC7H10N2O5S
Molecular Weight234.23 g/mol
Exact Mass234.03
IUPAC Namehydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
SMILESC[n+]1ccccc1/C=N/O.O=S(=O)([O-])O
InChIInChI=1S/C7H8N2O.H2O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;(H2,1,2,3,4)
InChIKeyKCBOCPKPKVNVBY-UHFFFAOYSA-N
XLogP-0.68
TPSA113.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.68
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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Related Compounds

methyl hydrogen sulfate;(NZ)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine
CID 135573580
(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine acetate
CID 135959466
N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;(1-methylpyridin-1-ium-2-yl)-phenylmethanone;diiodide
CID 173451289
benzyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451306
butyl 1-methylpyridin-1-ium-3-carboxylate;N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine;diiodide
CID 173451305
[(1-methylpyridin-1-ium-2-yl)methylideneamino]urea iodide
CID 71396567
1-[[2-(hydroxyiminomethyl)pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboxamide;methanesulfonate
CID 153485148
(NE)-N-[[1-[[2-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 135525269
hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
CID 135928232
(NE)-N-[[1-methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]methylidene]hydroxylamine
CID 146317491
1-[(E)-(1-methylpyridin-1-ium-2-yl)methylideneamino]-3-phenylurea chloride
CID 19692550
(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

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The IUPAC name of hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine (CID 135959467) is hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine.
What is the SMILES notation for hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The canonical SMILES for hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is C[n+]1ccccc1/C=N/O.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
The InChIKey is KCBOCPKPKVNVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O.H2O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5(2,3)4/h2-6H,1H3;(H2,1,2,3,4).
What are the key properties of hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine?
hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine has a molecular weight of 234.23 g/mol, XLogP of -0.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;(NE)-N-[(1-methylpyridin-1-ium-2-yl)methylidene]hydroxylamine is sourced from PubChem (CID 135959467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).