hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

C14H18N4O11S2 — CID 135928232

About hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (PubChem CID 135928232) has the molecular formula C14H18N4O11S2 and a molecular weight of 482.45 g/mol. Its IUPAC name is hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.

Molecular Properties

• Compound Name: hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
• PubChem CID: 135928232
• Molecular Formula: C14H18N4O11S2
• Molecular Weight: 482.45 g/mol
• Exact Mass: 482.04
• IUPAC Name: hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
• SMILES: O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.O=S(=O)([O-])O.O=S(=O)([O-])O
• InChI: InChI=1S/C14H14N4O3.2H2O4S/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20;2*1-5(2,3)4/h1-10H,11-12H2;2*(H2,1,2,3,4)
• InChIKey: LSHKMQLPCKVQIS-UHFFFAOYSA-N
• XLogP: -1.48
• TPSA: 237.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.45
LogP ≤ 5	-1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

The IUPAC name of hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine (CID 135928232) is hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine.

What is the SMILES notation for hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

The canonical SMILES for hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.O=S(=O)([O-])O.O=S(=O)([O-])O.

What is the InChIKey of hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

The InChIKey is LSHKMQLPCKVQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3.2H2O4S/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20;2*1-5(2,3)4/h1-10H,11-12H2;2*(H2,1,2,3,4).

What are the key properties of hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine?

hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine has a molecular weight of 482.45 g/mol, XLogP of -1.48, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for hydrogen sulfate;(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine is sourced from PubChem (CID 135928232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).