(E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium

C14H26N2O6 — CID 177404934

IUPAC(E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium
SMILESCCC(=O)OCC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)COC(=O)CC
InChIInChI=1S/C14H26N2O6/c1-7-11(17)21-9-13(3,4)15(19)16(20)14(5,6)10-22-12(18)8-2/h7-10H2,1-6H3/b16-15+
InChIKeyUQYCQHJSNLOLTJ-FOCLMDBBSA-N
MW318.37 g/mol
LogP1.92
Rot. Bonds8

About (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium

(E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium (PubChem CID 177404934) has the molecular formula C14H26N2O6 and a molecular weight of 318.37 g/mol. Its IUPAC name is (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium.

Molecular Properties

Compound Name(E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium
PubChem CID177404934
Molecular FormulaC14H26N2O6
Molecular Weight318.37 g/mol
Exact Mass318.18
IUPAC Name(E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium
SMILESCCC(=O)OCC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)COC(=O)CC
InChIInChI=1S/C14H26N2O6/c1-7-11(17)21-9-13(3,4)15(19)16(20)14(5,6)10-22-12(18)8-2/h7-10H2,1-6H3/b16-15+
InChIKeyUQYCQHJSNLOLTJ-FOCLMDBBSA-N
XLogP1.92
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.92
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)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
The IUPAC name of (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium (CID 177404934) is (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium.
What is the SMILES notation for (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
The canonical SMILES for (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium is CCC(=O)OCC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)COC(=O)CC.
What is the InChIKey of (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
The InChIKey is UQYCQHJSNLOLTJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H26N2O6/c1-7-11(17)21-9-13(3,4)15(19)16(20)14(5,6)10-22-12(18)8-2/h7-10H2,1-6H3/b16-15+.
What are the key properties of (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium?
(E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium has a molecular weight of 318.37 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2-methyl-1-propanoyloxypropan-2-yl)-[(2-methyl-1-propanoyloxypropan-2-yl)-oxidoazaniumylidene]-oxidoazanium is sourced from PubChem (CID 177404934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).