diiminoazanium;ethane-1,2-diol;methyl acetate

C5H14N3O4+ — CID 138557087

IUPACdiiminoazanium;ethane-1,2-diol;methyl acetate
SMILESCOC(C)=O.N=[N+]=N.OCCO
InChIInChI=1S/C3H6O2.C2H6O2.H2N3/c1-3(4)5-2;3-1-2-4;1-3-2/h1-2H3;3-4H,1-2H2;1-2H/q;;+1
InChIKeyTZBWEHQYIRHCSA-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.73
Rot. Bonds1

About diiminoazanium;ethane-1,2-diol;methyl acetate

diiminoazanium;ethane-1,2-diol;methyl acetate (PubChem CID 138557087) has the molecular formula C5H14N3O4+ and a molecular weight of 180.18 g/mol. Its IUPAC name is diiminoazanium;ethane-1,2-diol;methyl acetate.

Molecular Properties

Compound Namediiminoazanium;ethane-1,2-diol;methyl acetate
PubChem CID138557087
Molecular FormulaC5H14N3O4+
Molecular Weight180.18 g/mol
Exact Mass180.10
IUPAC Namediiminoazanium;ethane-1,2-diol;methyl acetate
SMILESCOC(C)=O.N=[N+]=N.OCCO
InChIInChI=1S/C3H6O2.C2H6O2.H2N3/c1-3(4)5-2;3-1-2-4;1-3-2/h1-2H3;3-4H,1-2H2;1-2H/q;;+1
InChIKeyTZBWEHQYIRHCSA-UHFFFAOYSA-N
XLogP-0.73
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
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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Related Compounds

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argon;methyl acetate
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CID 174340034
methane;methyl acetate
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CID 159985177
deuteride;methyl acetate;hydrate
CID 160772266
bis(ethane-1,2-diol);bis(propan-2-one)
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methanol;methyl acetate;2-methylpropan-1-ol
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Frequently Asked Questions

What is the IUPAC name of diiminoazanium;ethane-1,2-diol;methyl acetate?
The IUPAC name of diiminoazanium;ethane-1,2-diol;methyl acetate (CID 138557087) is diiminoazanium;ethane-1,2-diol;methyl acetate.
What is the SMILES notation for diiminoazanium;ethane-1,2-diol;methyl acetate?
The canonical SMILES for diiminoazanium;ethane-1,2-diol;methyl acetate is COC(C)=O.N=[N+]=N.OCCO.
What is the InChIKey of diiminoazanium;ethane-1,2-diol;methyl acetate?
The InChIKey is TZBWEHQYIRHCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2.C2H6O2.H2N3/c1-3(4)5-2;3-1-2-4;1-3-2/h1-2H3;3-4H,1-2H2;1-2H/q;;+1.
What are the key properties of diiminoazanium;ethane-1,2-diol;methyl acetate?
diiminoazanium;ethane-1,2-diol;methyl acetate has a molecular weight of 180.18 g/mol, XLogP of -0.73, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diiminoazanium;ethane-1,2-diol;methyl acetate is sourced from PubChem (CID 138557087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).