diazanium;2-methylidenebutanedioate;hydrate

C5H14N2O5 — CID 141442888

IUPACdiazanium;2-methylidenebutanedioate;hydrate
SMILESC=C(CC(=O)[O-])C(=O)[O-].O.[NH4+].[NH4+]
InChIInChI=1S/C5H6O4.2H3N.H2O/c1-3(5(8)9)2-4(6)7;;;/h1-2H2,(H,6,7)(H,8,9);2*1H3;1H2
InChIKeyWJLPKTQSPJYSMF-UHFFFAOYSA-N
MW182.18 g/mol
LogP-2.64
Rot. Bonds3

About diazanium;2-methylidenebutanedioate;hydrate

diazanium;2-methylidenebutanedioate;hydrate (PubChem CID 141442888) has the molecular formula C5H14N2O5 and a molecular weight of 182.18 g/mol. Its IUPAC name is diazanium;2-methylidenebutanedioate;hydrate.

Molecular Properties

Compound Namediazanium;2-methylidenebutanedioate;hydrate
PubChem CID141442888
Molecular FormulaC5H14N2O5
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Namediazanium;2-methylidenebutanedioate;hydrate
SMILESC=C(CC(=O)[O-])C(=O)[O-].O.[NH4+].[NH4+]
InChIInChI=1S/C5H6O4.2H3N.H2O/c1-3(5(8)9)2-4(6)7;;;/h1-2H2,(H,6,7)(H,8,9);2*1H3;1H2
InChIKeyWJLPKTQSPJYSMF-UHFFFAOYSA-N
XLogP-2.64
TPSA184.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylidenebutanedioate;bis(rubidium(1+))
CID 18408060
2-methylidenebutanedioate phosphate
CID 19373893
disodium;2-methylidenebutanedioate;methyl prop-2-enoate
CID 172852156
2-methylidenebutanedioate;bis(triethyl(propan-2-yl)azanium)
CID 88714703
2-methylidenebutanedioate;bis(triphenylsulfanium)
CID 87067436
azanium;iron(3+);bis(propanedioate)
CID 160868163
copper;propanedioate;hydrate
CID 155143676
potassium 2-methylidenebutanoate
CID 87611079
2-(fluoromethyl)prop-2-enoate
CID 18790386
bis(praseodymium(3+));tris(propanedioate)
CID 159601608
bis(neodymium(3+));tris(propanedioate)
CID 159312291
hydron;propanedioate
CID 23511544

Frequently Asked Questions

What is the IUPAC name of diazanium;2-methylidenebutanedioate;hydrate?
The IUPAC name of diazanium;2-methylidenebutanedioate;hydrate (CID 141442888) is diazanium;2-methylidenebutanedioate;hydrate.
What is the SMILES notation for diazanium;2-methylidenebutanedioate;hydrate?
The canonical SMILES for diazanium;2-methylidenebutanedioate;hydrate is C=C(CC(=O)[O-])C(=O)[O-].O.[NH4+].[NH4+].
What is the InChIKey of diazanium;2-methylidenebutanedioate;hydrate?
The InChIKey is WJLPKTQSPJYSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.2H3N.H2O/c1-3(5(8)9)2-4(6)7;;;/h1-2H2,(H,6,7)(H,8,9);2*1H3;1H2.
What are the key properties of diazanium;2-methylidenebutanedioate;hydrate?
diazanium;2-methylidenebutanedioate;hydrate has a molecular weight of 182.18 g/mol, XLogP of -2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;2-methylidenebutanedioate;hydrate is sourced from PubChem (CID 141442888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).