sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride

C24H51ClNNaO7S — CID 173083193

IUPACsodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
SMILESCCCC.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].Cl.N.[Na+]
InChIInChI=1S/C20H38O7S.C4H10.ClH.H3N.Na/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;1-3-4-2;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);3-4H2,1-2H3;1H;1H3;/q;;;;+1/p-1
InChIKeyOANCZPMPUKJHHK-UHFFFAOYSA-M
MW556.18 g/mol
LogP3.20
Rot. Bonds17

About sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride

sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride (PubChem CID 173083193) has the molecular formula C24H51ClNNaO7S and a molecular weight of 556.18 g/mol. Its IUPAC name is sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride.

Molecular Properties

Compound Namesodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
PubChem CID173083193
Molecular FormulaC24H51ClNNaO7S
Molecular Weight556.18 g/mol
Exact Mass555.30
IUPAC Namesodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
SMILESCCCC.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].Cl.N.[Na+]
InChIInChI=1S/C20H38O7S.C4H10.ClH.H3N.Na/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;1-3-4-2;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);3-4H2,1-2H3;1H;1H3;/q;;;;+1/p-1
InChIKeyOANCZPMPUKJHHK-UHFFFAOYSA-M
XLogP3.20
TPSA144.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.18
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
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;chromium(3+);phosphate
CID 173015726
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
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;1,1-diethoxyethane
CID 88715920

Frequently Asked Questions

What is the IUPAC name of sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride?
The IUPAC name of sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride (CID 173083193) is sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride.
What is the SMILES notation for sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride?
The canonical SMILES for sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride is CCCC.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].Cl.N.[Na+].
What is the InChIKey of sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride?
The InChIKey is OANCZPMPUKJHHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C4H10.ClH.H3N.Na/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;1-3-4-2;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);3-4H2,1-2H3;1H;1H3;/q;;;;+1/p-1.
What are the key properties of sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride?
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride has a molecular weight of 556.18 g/mol, XLogP of 3.20, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride is sourced from PubChem (CID 173083193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).