sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate

C22H36NNaO7S — CID 53442213

IUPACsodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=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
InChIKeyFZVVLJSNKVOPRF-UHFFFAOYSA-M
MW481.59 g/mol
LogP1.16
Rot. Bonds17

About sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 53442213) has the molecular formula C22H36NNaO7S and a molecular weight of 481.59 g/mol. Its IUPAC name is sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID53442213
Molecular FormulaC22H36NNaO7S
Molecular Weight481.59 g/mol
Exact Mass481.21
IUPAC Namesodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=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
InChIKeyFZVVLJSNKVOPRF-UHFFFAOYSA-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'}

Analyze sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171042206
CID 171042206
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
sodium hexadec-9-enoyl sulfate
CID 173151539
sodium 2,5-dioxo-1-(3-phenylpropanoyloxy)pyrrolidine-3-sulfonate
CID 102472680
1-[6-[(4R,5S)-5-methyl-2-oxoimidazolidin-4-yl]hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 175647858
sodium;hydrogen sulfate;methyl (Z)-octadec-9-enoate
CID 175149872
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
disodium;propyl octadec-9-enoate;sulfate
CID 173063888
(2,5-dioxopyrrolidin-1-yl) (Z,16R)-16-hydroxyicos-14-enoate
CID 87985069
sodium;(2,5-dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate;(2,5-dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate;1-[4-(2,5-dioxopyrrol-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 165073312
1-(6-methyl-5-oxoheptanoyl)oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 163368490

Frequently Asked Questions

What is the IUPAC name of sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate (CID 53442213) is sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate is CCCCCCCCC=CCCCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is FZVVLJSNKVOPRF-UHFFFAOYSA-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.
What are the key properties of sodium 1-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-octadec-9-enoyloxy-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-octadec-9-enoyloxy-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 53442213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).