sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide

C24H44NNaO8S — CID 88815808

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide (PubChem CID 88815808) has the molecular formula C24H44NNaO8S and a molecular weight of 529.67 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide.

Molecular Properties

• Compound Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide
• PubChem CID: 88815808
• Molecular Formula: C24H44NNaO8S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.27
• IUPAC Name: sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide
• SMILES: C=C(C)C(N)=O.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H38O7S.C4H7NO.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(2)4(5)6;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H2,2H3,(H2,5,6);/q;;+1/p-1
• InChIKey: QDFUKDZTDMPZLB-UHFFFAOYSA-M
• XLogP: 0.86
• TPSA: 152.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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-sulfonate;2-methylprop-2-enamide?

The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide (CID 88815808) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide.

What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide?

The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide is C=C(C)C(N)=O.CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide?

The InChIKey is QDFUKDZTDMPZLB-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C4H7NO.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(2)4(5)6;/h16-18H,5-15H2,1-4H3,(H,23,24,25);1H2,2H3,(H2,5,6);/q;;+1/p-1.

What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide?

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide has a molecular weight of 529.67 g/mol, XLogP of 0.86, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-methylprop-2-enamide is sourced from PubChem (CID 88815808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).