oxalate;bis(trimethyl(phenyl)azanium)

C20H28N2O4 — CID 66900184

IUPACoxalate;bis(trimethyl(phenyl)azanium)
SMILESC[N+](C)(C)c1ccccc1.C[N+](C)(C)c1ccccc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C9H14N.C2H2O4/c2*1-10(2,3)9-7-5-4-6-8-9;3-1(4)2(5)6/h2*4-8H,1-3H3;(H,3,4)(H,5,6)/q2*+1;/p-2
InChIKeyFHEMCWQRFAJAAK-UHFFFAOYSA-L
MW360.45 g/mol
LogP0.25
Rot. Bonds2

About oxalate;bis(trimethyl(phenyl)azanium)

oxalate;bis(trimethyl(phenyl)azanium) (PubChem CID 66900184) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is oxalate;bis(trimethyl(phenyl)azanium).

Molecular Properties

Compound Nameoxalate;bis(trimethyl(phenyl)azanium)
PubChem CID66900184
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameoxalate;bis(trimethyl(phenyl)azanium)
SMILESC[N+](C)(C)c1ccccc1.C[N+](C)(C)c1ccccc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C9H14N.C2H2O4/c2*1-10(2,3)9-7-5-4-6-8-9;3-1(4)2(5)6/h2*4-8H,1-3H3;(H,3,4)(H,5,6)/q2*+1;/p-2
InChIKeyFHEMCWQRFAJAAK-UHFFFAOYSA-L
XLogP0.25
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

propanoate;trimethyl(phenyl)azanium
CID 70571170
prop-2-enoate;trimethyl(phenyl)azanium
CID 126506580
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
trimethyl(phenyl)azanium fluoride
CID 15787908
trimethyl(phenyl)azanium permanganate
CID 134811481
2-(3-methylpentan-3-yl)propanedioate;bis(trimethyl(phenyl)azanium)
CID 67933339
ethanolate;trimethyl(phenyl)azanium
CID 12512092
fluoro(dioxido)borane;bis(trimethyl(phenyl)azanium)
CID 66672523
chloroalumane;trimethyl(phenyl)azanium;chloride
CID 173074857
azane;trimethyl(phenyl)azanium;hexafluorophosphate
CID 175267450
(triphenylazaniumyl)formate
CID 70464916
2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
CID 171375902

Frequently Asked Questions

What is the IUPAC name of oxalate;bis(trimethyl(phenyl)azanium)?
The IUPAC name of oxalate;bis(trimethyl(phenyl)azanium) (CID 66900184) is oxalate;bis(trimethyl(phenyl)azanium).
What is the SMILES notation for oxalate;bis(trimethyl(phenyl)azanium)?
The canonical SMILES for oxalate;bis(trimethyl(phenyl)azanium) is C[N+](C)(C)c1ccccc1.C[N+](C)(C)c1ccccc1.O=C([O-])C(=O)[O-].
What is the InChIKey of oxalate;bis(trimethyl(phenyl)azanium)?
The InChIKey is FHEMCWQRFAJAAK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H14N.C2H2O4/c2*1-10(2,3)9-7-5-4-6-8-9;3-1(4)2(5)6/h2*4-8H,1-3H3;(H,3,4)(H,5,6)/q2*+1;/p-2.
What are the key properties of oxalate;bis(trimethyl(phenyl)azanium)?
oxalate;bis(trimethyl(phenyl)azanium) has a molecular weight of 360.45 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalate;bis(trimethyl(phenyl)azanium) is sourced from PubChem (CID 66900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).