2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)

C20H41Cl3N2O6 — CID 142704618

IUPAC2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(O)(Cl)C(Cl)(OCl)C(=O)[O-]
InChIInChI=1S/2C8H20N.C4H3Cl3O6/c2*1-5-9(6-2,7-3)8-4;5-3(12,1(8)9)4(6,13-7)2(10)11/h2*5-8H2,1-4H3;12H,(H,8,9)(H,10,11)/q2*+1;/p-2
InChIKeySGJGWTWYTAPOAY-UHFFFAOYSA-L
MW511.92 g/mol
LogP1.28
Rot. Bonds12

About 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)

2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium) (PubChem CID 142704618) has the molecular formula C20H41Cl3N2O6 and a molecular weight of 511.92 g/mol. Its IUPAC name is 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium).

Molecular Properties

Compound Name2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)
PubChem CID142704618
Molecular FormulaC20H41Cl3N2O6
Molecular Weight511.92 g/mol
Exact Mass510.20
IUPAC Name2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)
SMILESCC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(O)(Cl)C(Cl)(OCl)C(=O)[O-]
InChIInChI=1S/2C8H20N.C4H3Cl3O6/c2*1-5-9(6-2,7-3)8-4;5-3(12,1(8)9)4(6,13-7)2(10)11/h2*5-8H2,1-4H3;12H,(H,8,9)(H,10,11)/q2*+1;/p-2
InChIKeySGJGWTWYTAPOAY-UHFFFAOYSA-L
XLogP1.28
TPSA109.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.92
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-diethylbutanoate;tetraethylazanium
CID 87375681
2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)
CID 175220042
oxalic acid;tetraethylazanium
CID 24888116
acetonitrile;oxalate;bis(tetraethylazanium)
CID 173440202
bis(butyl(triethyl)azanium);carbonate
CID 87364297
tetrakis(2,2,3,3,4,4,4-heptafluorobutanoate);heptakis(tetraethylazanium);borate
CID 159900616
tetraethylazanium;urea;hydroxide
CID 175541942
carbamic acid;tetraethylazanium
CID 159284464
2,2-dichlorohexanoate
CID 7157015
(Z)-3,4,4,4-tetrachloro-2-ethylbut-2-enoate
CID 23372420
(1,1,1-trichloro-2-ethoxybutan-2-yl) carbonate
CID 57370787
methanol;tetraethylazanium;hydroxide
CID 159654840

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)?
The IUPAC name of 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium) (CID 142704618) is 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium).
What is the SMILES notation for 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)?
The canonical SMILES for 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium) is CC[N+](CC)(CC)CC.CC[N+](CC)(CC)CC.O=C([O-])C(O)(Cl)C(Cl)(OCl)C(=O)[O-].
What is the InChIKey of 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)?
The InChIKey is SGJGWTWYTAPOAY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H20N.C4H3Cl3O6/c2*1-5-9(6-2,7-3)8-4;5-3(12,1(8)9)4(6,13-7)2(10)11/h2*5-8H2,1-4H3;12H,(H,8,9)(H,10,11)/q2*+1;/p-2.
What are the key properties of 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium)?
2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium) has a molecular weight of 511.92 g/mol, XLogP of 1.28, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-2-chlorooxy-3-hydroxybutanedioate;bis(tetraethylazanium) is sourced from PubChem (CID 142704618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).