azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

C20H41NO7S — CID 3015509

IUPACazanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C20H38O7S.H3N/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;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H3
InChIKeyBWSNWGNFRMLBCY-UHFFFAOYSA-N
MW439.62 g/mol
LogP4.19
Rot. Bonds16

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

azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 3015509) has the molecular formula C20H41NO7S and a molecular weight of 439.62 g/mol. Its IUPAC name is azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Nameazanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID3015509
Molecular FormulaC20H41NO7S
Molecular Weight439.62 g/mol
Exact Mass439.26
IUPAC Nameazanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C20H38O7S.H3N/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;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H3
InChIKeyBWSNWGNFRMLBCY-UHFFFAOYSA-N
XLogP4.19
TPSA146.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;tetrabutylazanium
CID 159642695
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
CID 88821402
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide
CID 88815808

Frequently Asked Questions

What is the IUPAC name of azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (CID 3015509) is azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is BWSNWGNFRMLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.H3N/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;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H3.
What are the key properties of azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 439.62 g/mol, XLogP of 4.19, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 3015509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).