2,3-dihydroxybutanedioic acid;tetrabutylazanium

C20H42NO6+ — CID 87904025

IUPAC2,3-dihydroxybutanedioic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H36N.C4H6O6/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(3(7)8)2(6)4(9)10/h5-16H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyCWBICVDLKRDYBG-UHFFFAOYSA-N
MW392.56 g/mol
LogP2.88
Rot. Bonds15

About 2,3-dihydroxybutanedioic acid;tetrabutylazanium

2,3-dihydroxybutanedioic acid;tetrabutylazanium (PubChem CID 87904025) has the molecular formula C20H42NO6+ and a molecular weight of 392.56 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;tetrabutylazanium.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;tetrabutylazanium
PubChem CID87904025
Molecular FormulaC20H42NO6+
Molecular Weight392.56 g/mol
Exact Mass392.30
IUPAC Name2,3-dihydroxybutanedioic acid;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C16H36N.C4H6O6/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(3(7)8)2(6)4(9)10/h5-16H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;
InChIKeyCWBICVDLKRDYBG-UHFFFAOYSA-N
XLogP2.88
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.56
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxybutanedioic acid;octadecyl(tripropyl)azanium
CID 90034253
2,2-dichloroacetic acid;ethene;tetrabutylazanium;chloride
CID 175587557
butan-1-ol;(2R,3R)-2,3-dihydroxybutanedioic acid
CID 162268367
sodium;carbonic acid;hydride;tetrabutylazanium;hydrobromide
CID 173184972
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
bis(tetrabutylazanium);carbonate
CID 14746847
2,3-dihydroxybutanedioate;bis(octadecyl(tripropyl)azanium)
CID 144564177
pentanedioic acid;tetrabutylazanium
CID 87067487
tetrabutylazanium;urea;bromide
CID 158111645
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278
dibutyl-bis(3-hydroxybutyl)azanium
CID 22005942
magnesium;2,3-dihydroxybutanedioic acid;bis(octadecanoate)
CID 161018425

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;tetrabutylazanium?
The IUPAC name of 2,3-dihydroxybutanedioic acid;tetrabutylazanium (CID 87904025) is 2,3-dihydroxybutanedioic acid;tetrabutylazanium.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;tetrabutylazanium?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;tetrabutylazanium?
The InChIKey is CWBICVDLKRDYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C4H6O6/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-1(3(7)8)2(6)4(9)10/h5-16H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;.
What are the key properties of 2,3-dihydroxybutanedioic acid;tetrabutylazanium?
2,3-dihydroxybutanedioic acid;tetrabutylazanium has a molecular weight of 392.56 g/mol, XLogP of 2.88, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;tetrabutylazanium is sourced from PubChem (CID 87904025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).