(E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium

C12H20Cl2N2O2 — CID 137091135

IUPAC(E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium
SMILES[O-]/[N+](C1CCCCC1Cl)=[N+](/[O-])C1CCCCC1Cl
InChIInChI=1S/C12H20Cl2N2O2/c13-9-5-1-3-7-11(9)15(17)16(18)12-8-4-2-6-10(12)14/h9-12H,1-8H2/b16-15+
InChIKeyKTPMWKWHKDYSEM-FOCLMDBBSA-N
MW295.21 g/mol
LogP3.56
Rot. Bonds2

About (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium

(E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium (PubChem CID 137091135) has the molecular formula C12H20Cl2N2O2 and a molecular weight of 295.21 g/mol. Its IUPAC name is (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium.

Molecular Properties

Compound Name(E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium
PubChem CID137091135
Molecular FormulaC12H20Cl2N2O2
Molecular Weight295.21 g/mol
Exact Mass294.09
IUPAC Name(E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium
SMILES[O-]/[N+](C1CCCCC1Cl)=[N+](/[O-])C1CCCCC1Cl
InChIInChI=1S/C12H20Cl2N2O2/c13-9-5-1-3-7-11(9)15(17)16(18)12-8-4-2-6-10(12)14/h9-12H,1-8H2/b16-15+
InChIKeyKTPMWKWHKDYSEM-FOCLMDBBSA-N
XLogP3.56
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium?
The IUPAC name of (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium (CID 137091135) is (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium.
What is the SMILES notation for (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium?
The canonical SMILES for (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium is [O-]/[N+](C1CCCCC1Cl)=[N+](/[O-])C1CCCCC1Cl.
What is the InChIKey of (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium?
The InChIKey is KTPMWKWHKDYSEM-FOCLMDBBSA-N. The full InChI is InChI=1S/C12H20Cl2N2O2/c13-9-5-1-3-7-11(9)15(17)16(18)12-8-4-2-6-10(12)14/h9-12H,1-8H2/b16-15+.
What are the key properties of (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium?
(E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium has a molecular weight of 295.21 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2-chlorocyclohexyl)-[(2-chlorocyclohexyl)-oxidoazaniumylidene]-oxidoazanium is sourced from PubChem (CID 137091135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).