1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium

C36H73NO7S — CID 159642695

IUPAC1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C20H38O7S.C16H36N/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h16-18H,5-15H2,1-4H3,(H,23,24,25);5-16H2,1-4H3/q;+1/p-1
InChIKeyMQOCDCBQMLLXAA-UHFFFAOYSA-M
MW664.05 g/mol
LogP8.81
Rot. Bonds28

About 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium

1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium (PubChem CID 159642695) has the molecular formula C36H73NO7S and a molecular weight of 664.05 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium.

Molecular Properties

Compound Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium
PubChem CID159642695
Molecular FormulaC36H73NO7S
Molecular Weight664.05 g/mol
Exact Mass663.51
IUPAC Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C20H38O7S.C16H36N/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h16-18H,5-15H2,1-4H3,(H,23,24,25);5-16H2,1-4H3/q;+1/p-1
InChIKeyMQOCDCBQMLLXAA-UHFFFAOYSA-M
XLogP8.81
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.05
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
CID 173083193
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate
CID 173015726
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
CID 23689383
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
CID 88821402
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium?
The IUPAC name of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium (CID 159642695) is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium.
What is the SMILES notation for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium?
The canonical SMILES for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium?
The InChIKey is MQOCDCBQMLLXAA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C16H36N/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h16-18H,5-15H2,1-4H3,(H,23,24,25);5-16H2,1-4H3/q;+1/p-1.
What are the key properties of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium?
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium has a molecular weight of 664.05 g/mol, XLogP of 8.81, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium is sourced from PubChem (CID 159642695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).