sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane

C36H69NaO11SSn — CID 173249433

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane (PubChem CID 173249433) has the molecular formula C36H69NaO11SSn and a molecular weight of 851.70 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane.

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane
• PubChem CID: 173249433
• Molecular Formula: C36H69NaO11SSn
• Molecular Weight: 851.70 g/mol
• Exact Mass: 852.35
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane
• SMILES: CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)O.[H-].[Na+].[SnH2]
• InChI: InChI=1S/C20H38O7S.C16H28O4.Na.Sn.3H/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;1-4-5-6-7-8-9-10-11-12-16(13(2)17,14(3)18)15(19)20;;;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);4-12H2,1-3H3,(H,19,20);;;;;/q;;+1;;;;-1
• InChIKey: HRHHEQMNFMWOAP-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 178.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	851.70
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane (CID 173249433) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane.

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O.CCCCCCCCCCC(C(C)=O)(C(C)=O)C(=O)O.[H-].[Na+].[SnH2].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane?

The InChIKey is HRHHEQMNFMWOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O7S.C16H28O4.Na.Sn.3H/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;1-4-5-6-7-8-9-10-11-12-16(13(2)17,14(3)18)15(19)20;;;;;/h16-18H,5-15H2,1-4H3,(H,23,24,25);4-12H2,1-3H3,(H,19,20);;;;;/q;;+1;;;;-1.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane has a molecular weight of 851.70 g/mol, XLogP of 4.12, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;2,2-diacetyldodecanoic acid;hydride;λ2-stannane is sourced from PubChem (CID 173249433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).