(E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium

C12H22N2O6 — CID 137143144

IUPAC(E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium
SMILESCC(=O)OCC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)COC(C)=O
InChIInChI=1S/C12H22N2O6/c1-9(15)19-7-11(3,4)13(17)14(18)12(5,6)8-20-10(2)16/h7-8H2,1-6H3/b14-13+
InChIKeyJQQQLIPITKUYMA-BUHFOSPRSA-N
MW290.32 g/mol
LogP1.14
Rot. Bonds6

About (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium

(E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium (PubChem CID 137143144) has the molecular formula C12H22N2O6 and a molecular weight of 290.32 g/mol. Its IUPAC name is (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium.

Molecular Properties

Compound Name(E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium
PubChem CID137143144
Molecular FormulaC12H22N2O6
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Name(E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium
SMILESCC(=O)OCC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)COC(C)=O
InChIInChI=1S/C12H22N2O6/c1-9(15)19-7-11(3,4)13(17)14(18)12(5,6)8-20-10(2)16/h7-8H2,1-6H3/b14-13+
InChIKeyJQQQLIPITKUYMA-BUHFOSPRSA-N
XLogP1.14
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
The IUPAC name of (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium (CID 137143144) is (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium.
What is the SMILES notation for (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
The canonical SMILES for (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium is CC(=O)OCC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)COC(C)=O.
What is the InChIKey of (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
The InChIKey is JQQQLIPITKUYMA-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H22N2O6/c1-9(15)19-7-11(3,4)13(17)14(18)12(5,6)8-20-10(2)16/h7-8H2,1-6H3/b14-13+.
What are the key properties of (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
(E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium has a molecular weight of 290.32 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(1-acetyloxy-2-methylpropan-2-yl)-[(1-acetyloxy-2-methylpropan-2-yl)-oxidoazaniumylidene]-oxidoazanium is sourced from PubChem (CID 137143144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).