sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate

C20H27N2NaO8S — CID 163199615

IUPACsodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)CN1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C20H28N2O8S.Na/c23-15(14-22-19(26)13-16(20(22)27)31(28,29)30)9-7-5-3-1-2-4-6-8-12-21-17(24)10-11-18(21)25;/h10-11,16H,1-9,12-14H2,(H,28,29,30);/q;+1/p-1
InChIKeyFWFLEAJCDGQBQY-UHFFFAOYSA-M
MW478.50 g/mol
LogP-2.33
Rot. Bonds14

About sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 163199615) has the molecular formula C20H27N2NaO8S and a molecular weight of 478.50 g/mol. Its IUPAC name is sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID163199615
Molecular FormulaC20H27N2NaO8S
Molecular Weight478.50 g/mol
Exact Mass478.14
IUPAC Namesodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)CN1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C20H28N2O8S.Na/c23-15(14-22-19(26)13-16(20(22)27)31(28,29)30)9-7-5-3-1-2-4-6-8-12-21-17(24)10-11-18(21)25;/h10-11,16H,1-9,12-14H2,(H,28,29,30);/q;+1/p-1
InChIKeyFWFLEAJCDGQBQY-UHFFFAOYSA-M
XLogP-2.33
TPSA149.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 22629903
1-(7-amino-6-oxoheptyl)pyrrole-2,5-dione
CID 58173868
1-(12-amino-11-oxododecyl)pyrrole-2,5-dione
CID 58173871
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
10-(2,5-dioxopyrrol-1-yl)decanamide
CID 134211555
[3-(hydroxy-methylidene-oxo-λ6-sulfanyl)-2,5-dioxopyrrolidin-1-yl] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 165024040
1-[4-(2,5-dioxopyrrolidin-1-yl)butanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
CID 58592352
6-(2,5-dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
CID 170745532
CID 170745532
1-[2-(1-adamantylmethoxy)-2-oxoethyl]-2,5-dioxopyrrolidine-3-sulfonate
CID 176592176
ethane;1-(6-oxoheptyl)pyrrole-2,5-dione
CID 145323318

Frequently Asked Questions

What is the IUPAC name of sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate (CID 163199615) is sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCCCCCCCCN1C(=O)C=CC1=O)CN1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is FWFLEAJCDGQBQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28N2O8S.Na/c23-15(14-22-19(26)13-16(20(22)27)31(28,29)30)9-7-5-3-1-2-4-6-8-12-21-17(24)10-11-18(21)25;/h10-11,16H,1-9,12-14H2,(H,28,29,30);/q;+1/p-1.
What are the key properties of sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 478.50 g/mol, XLogP of -2.33, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[12-(2,5-dioxopyrrol-1-yl)-2-oxododecyl]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 163199615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).