sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

C22H36NNaO7S — CID 90469841

IUPACsodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C22H37NO7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29;/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29);/q;+1/p-1/b10-9-;
InChIKeyFZVVLJSNKVOPRF-KVVVOXFISA-M
MW481.59 g/mol
LogP1.16
Rot. Bonds17

About sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 90469841) has the molecular formula C22H36NNaO7S and a molecular weight of 481.59 g/mol. Its IUPAC name is sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID90469841
Molecular FormulaC22H36NNaO7S
Molecular Weight481.59 g/mol
Exact Mass481.21
IUPAC Namesodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C22H37NO7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29;/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29);/q;+1/p-1/b10-9-;
InChIKeyFZVVLJSNKVOPRF-KVVVOXFISA-M
XLogP1.16
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate (CID 90469841) is sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is FZVVLJSNKVOPRF-KVVVOXFISA-M. The full InChI is InChI=1S/C22H37NO7S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)30-23-20(24)18-19(22(23)26)31(27,28)29;/h9-10,19H,2-8,11-18H2,1H3,(H,27,28,29);/q;+1/p-1/b10-9-;.
What are the key properties of sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 481.59 g/mol, XLogP of 1.16, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[(Z)-octadec-9-enoyl]oxy-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 90469841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).