sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

C19H25N2NaO9S — CID 5066232

IUPACsodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C19H26N2O9S.Na/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-18(25)30-21-17(24)13-14(19(21)26)31(27,28)29;/h10-11,14H,1-9,12-13H2,(H,27,28,29);/q;+1/p-1
InChIKeyMKNJJMHQBYVHRS-UHFFFAOYSA-M
MW480.47 g/mol
LogP-2.44
Rot. Bonds13

About sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate

sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (PubChem CID 5066232) has the molecular formula C19H25N2NaO9S and a molecular weight of 480.47 g/mol. Its IUPAC name is sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.

Molecular Properties

Compound Namesodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
PubChem CID5066232
Molecular FormulaC19H25N2NaO9S
Molecular Weight480.47 g/mol
Exact Mass480.12
IUPAC Namesodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C19H26N2O9S.Na/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-18(25)30-21-17(24)13-14(19(21)26)31(27,28)29;/h10-11,14H,1-9,12-13H2,(H,27,28,29);/q;+1/p-1
InChIKeyMKNJJMHQBYVHRS-UHFFFAOYSA-M
XLogP-2.44
TPSA158.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The IUPAC name of sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate (CID 5066232) is sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate.
What is the SMILES notation for sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The canonical SMILES for sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
The InChIKey is MKNJJMHQBYVHRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H26N2O9S.Na/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-18(25)30-21-17(24)13-14(19(21)26)31(27,28)29;/h10-11,14H,1-9,12-13H2,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate?
sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate has a molecular weight of 480.47 g/mol, XLogP of -2.44, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonate is sourced from PubChem (CID 5066232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).