sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane

C41H81NaO7S — CID 89439303

IUPACsodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(C)C(C)C.[Na+]
InChIInChI=1S/C21H44.C20H38O7S.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h20-21H,5-19H2,1-4H3;16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+1/p-1
InChIKeyPFEBNKCRFBCQLS-UHFFFAOYSA-M
MW741.15 g/mol
LogP8.96
Rot. Bonds32

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane (PubChem CID 89439303) has the molecular formula C41H81NaO7S and a molecular weight of 741.15 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane.

Molecular Properties

Compound Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane
PubChem CID89439303
Molecular FormulaC41H81NaO7S
Molecular Weight741.15 g/mol
Exact Mass740.56
IUPAC Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(C)C(C)C.[Na+]
InChIInChI=1S/C21H44.C20H38O7S.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h20-21H,5-19H2,1-4H3;16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+1/p-1
InChIKeyPFEBNKCRFBCQLS-UHFFFAOYSA-M
XLogP8.96
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.15
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane with MolForge

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Launch Full Analysis

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;bis(2-ethylhexyl) decanedioate
CID 88821402
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
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

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane?
The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane (CID 89439303) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane.
What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane?
The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCCCCCCCCCCCCCC(C)C(C)C.[Na+].
What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane?
The InChIKey is PFEBNKCRFBCQLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H44.C20H38O7S.Na/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(4)20(2)3;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h20-21H,5-19H2,1-4H3;16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+1/p-1.
What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane?
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane has a molecular weight of 741.15 g/mol, XLogP of 8.96, 32 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane is sourced from PubChem (CID 89439303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).