diiminoazanium;1,6-dioxecane-2,5-dione

C8H14N3O4+ — CID 175181810

IUPACdiiminoazanium;1,6-dioxecane-2,5-dione
SMILESN=[N+]=N.O=C1CCC(=O)OCCCCO1
InChIInChI=1S/C8H12O4.H2N3/c9-7-3-4-8(10)12-6-2-1-5-11-7;1-3-2/h1-6H2;1-2H/q;+1
InChIKeyTXODZAZSGUWUMY-UHFFFAOYSA-N
MW216.22 g/mol
LogP0.76
Rot. Bonds

About diiminoazanium;1,6-dioxecane-2,5-dione

diiminoazanium;1,6-dioxecane-2,5-dione (PubChem CID 175181810) has the molecular formula C8H14N3O4+ and a molecular weight of 216.22 g/mol. Its IUPAC name is diiminoazanium;1,6-dioxecane-2,5-dione.

Molecular Properties

Compound Namediiminoazanium;1,6-dioxecane-2,5-dione
PubChem CID175181810
Molecular FormulaC8H14N3O4+
Molecular Weight216.22 g/mol
Exact Mass216.10
IUPAC Namediiminoazanium;1,6-dioxecane-2,5-dione
SMILESN=[N+]=N.O=C1CCC(=O)OCCCCO1
InChIInChI=1S/C8H12O4.H2N3/c9-7-3-4-8(10)12-6-2-1-5-11-7;1-3-2/h1-6H2;1-2H/q;+1
InChIKeyTXODZAZSGUWUMY-UHFFFAOYSA-N
XLogP0.76
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diiminoazanium;1,6-dioxecane-2,5-dione?
The IUPAC name of diiminoazanium;1,6-dioxecane-2,5-dione (CID 175181810) is diiminoazanium;1,6-dioxecane-2,5-dione.
What is the SMILES notation for diiminoazanium;1,6-dioxecane-2,5-dione?
The canonical SMILES for diiminoazanium;1,6-dioxecane-2,5-dione is N=[N+]=N.O=C1CCC(=O)OCCCCO1.
What is the InChIKey of diiminoazanium;1,6-dioxecane-2,5-dione?
The InChIKey is TXODZAZSGUWUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.H2N3/c9-7-3-4-8(10)12-6-2-1-5-11-7;1-3-2/h1-6H2;1-2H/q;+1.
What are the key properties of diiminoazanium;1,6-dioxecane-2,5-dione?
diiminoazanium;1,6-dioxecane-2,5-dione has a molecular weight of 216.22 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diiminoazanium;1,6-dioxecane-2,5-dione is sourced from PubChem (CID 175181810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).