sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide

C26H47N2NaO10S — CID 88809644

About sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide (PubChem CID 88809644) has the molecular formula C26H47N2NaO10S and a molecular weight of 602.72 g/mol. Its IUPAC name is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide
• PubChem CID: 88809644
• Molecular Formula: C26H47N2NaO10S
• Molecular Weight: 602.72 g/mol
• Exact Mass: 602.28
• IUPAC Name: sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide
• SMILES: CC(=O)NCN1CCOC1=O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C20H38O7S.C6H10N2O3.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;1-5(9)7-4-8-2-3-11-6(8)10;/h18H,3-17H2,1-2H3,(H,23,24,25);2-4H2,1H3,(H,7,9);/q;;+1/p-1
• InChIKey: DLLXEZBQKSXSTK-UHFFFAOYSA-M
• XLogP: 0.63
• TPSA: 168.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.72
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide?

The IUPAC name of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide (CID 88809644) is sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide.

What is the SMILES notation for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide?

The canonical SMILES for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide is CC(=O)NCN1CCOC1=O.CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide?

The InChIKey is DLLXEZBQKSXSTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.C6H10N2O3.Na/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2;1-5(9)7-4-8-2-3-11-6(8)10;/h18H,3-17H2,1-2H3,(H,23,24,25);2-4H2,1H3,(H,7,9);/q;;+1/p-1.

What are the key properties of sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide?

sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide has a molecular weight of 602.72 g/mol, XLogP of 0.63, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonate;N-[(2-oxo-1,3-oxazolidin-3-yl)methyl]acetamide is sourced from PubChem (CID 88809644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).