(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium

C20H26N2O2 — CID 135743957

IUPAC(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium
SMILESCCc1cccc(CC)c1/[N+]([O-])=[N+](\[O-])c1c(CC)cccc1CC
InChIInChI=1S/C20H26N2O2/c1-5-15-11-9-12-16(6-2)19(15)21(23)22(24)20-17(7-3)13-10-14-18(20)8-4/h9-14H,5-8H2,1-4H3/b22-21+
InChIKeyOJKAXEMRBBHQLV-QURGRASLSA-N
MW326.44 g/mol
LogP5.37
Rot. Bonds6

About (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium

(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium (PubChem CID 135743957) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium.

Molecular Properties

Compound Name(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium
PubChem CID135743957
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium
SMILESCCc1cccc(CC)c1/[N+]([O-])=[N+](\[O-])c1c(CC)cccc1CC
InChIInChI=1S/C20H26N2O2/c1-5-15-11-9-12-16(6-2)19(15)21(23)22(24)20-17(7-3)13-10-14-18(20)8-4/h9-14H,5-8H2,1-4H3/b22-21+
InChIKeyOJKAXEMRBBHQLV-QURGRASLSA-N
XLogP5.37
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium?
The IUPAC name of (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium (CID 135743957) is (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium.
What is the SMILES notation for (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium?
The canonical SMILES for (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium is CCc1cccc(CC)c1/[N+]([O-])=[N+](\[O-])c1c(CC)cccc1CC.
What is the InChIKey of (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium?
The InChIKey is OJKAXEMRBBHQLV-QURGRASLSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-5-15-11-9-12-16(6-2)19(15)21(23)22(24)20-17(7-3)13-10-14-18(20)8-4/h9-14H,5-8H2,1-4H3/b22-21+.
What are the key properties of (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium?
(E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium has a molecular weight of 326.44 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2,6-diethylphenyl)-[(2,6-diethylphenyl)-oxidoazaniumylidene]-oxidoazanium is sourced from PubChem (CID 135743957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).