butylazanium;oxalate

C10H24N2O4 — CID 19844195

IUPACbutylazanium;oxalate
SMILESCCCC[NH3+].CCCC[NH3+].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C4H11N.C2H2O4/c2*1-2-3-4-5;3-1(4)2(5)6/h2*2-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyKICZOBJDLGFYNR-UHFFFAOYSA-N
MW236.31 g/mol
LogP-3.46
Rot. Bonds4

About butylazanium;oxalate

butylazanium;oxalate (PubChem CID 19844195) has the molecular formula C10H24N2O4 and a molecular weight of 236.31 g/mol. Its IUPAC name is butylazanium;oxalate.

Molecular Properties

Compound Namebutylazanium;oxalate
PubChem CID19844195
Molecular FormulaC10H24N2O4
Molecular Weight236.31 g/mol
Exact Mass236.17
IUPAC Namebutylazanium;oxalate
SMILESCCCC[NH3+].CCCC[NH3+].O=C([O-])C(=O)[O-]
InChIInChI=1S/2C4H11N.C2H2O4/c2*1-2-3-4-5;3-1(4)2(5)6/h2*2-5H2,1H3;(H,3,4)(H,5,6)
InChIKeyKICZOBJDLGFYNR-UHFFFAOYSA-N
XLogP-3.46
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 5-3.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octylazanium;carbonate
CID 141329834
dodecylazanium;2-hydroxyacetate
CID 19892967
butylazanium;hydride
CID 141334193
butylazanium;sulfate
CID 86618199
butylazanium;(2S,3S)-2,3-dihydroxybutanedioic acid;(2S,3S)-2,3,4-trihydroxy-4-oxobutanoate;hydrate
CID 139045335
dodecylazanium;octadecanoate
CID 21217555
nonylazanium;octadecanoate
CID 21217491
dodecylazanium;2-hydroxypropanoate
CID 53471559
(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium
CID 155723677
docosanoate;bis(3-hydroxypropylazanium);chloride
CID 155619144
ethane;hexane;dicarbonate;hydrate
CID 18475207
zinc;hexane;diacetate
CID 174575867

Frequently Asked Questions

What is the IUPAC name of butylazanium;oxalate?
The IUPAC name of butylazanium;oxalate (CID 19844195) is butylazanium;oxalate.
What is the SMILES notation for butylazanium;oxalate?
The canonical SMILES for butylazanium;oxalate is CCCC[NH3+].CCCC[NH3+].O=C([O-])C(=O)[O-].
What is the InChIKey of butylazanium;oxalate?
The InChIKey is KICZOBJDLGFYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H11N.C2H2O4/c2*1-2-3-4-5;3-1(4)2(5)6/h2*2-5H2,1H3;(H,3,4)(H,5,6).
What are the key properties of butylazanium;oxalate?
butylazanium;oxalate has a molecular weight of 236.31 g/mol, XLogP of -3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanium;oxalate is sourced from PubChem (CID 19844195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).