1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid

C19H26N2O8S — CID 18976581

IUPAC1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCCCCCCCCC(=O)N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C19H26N2O8S/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-17(24)21-18(25)13-14(19(21)26)30(27,28)29/h10-11,14H,1-9,12-13H2,(H,27,28,29)
InChIKeyULKBHFKRGSHELT-UHFFFAOYSA-N
MW442.49 g/mol
LogP0.96
Rot. Bonds12

About 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid

1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 18976581) has the molecular formula C19H26N2O8S and a molecular weight of 442.49 g/mol. Its IUPAC name is 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID18976581
Molecular FormulaC19H26N2O8S
Molecular Weight442.49 g/mol
Exact Mass442.14
IUPAC Name1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C1C=CC(=O)N1CCCCCCCCCCC(=O)N1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C19H26N2O8S/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-17(24)21-18(25)13-14(19(21)26)30(27,28)29/h10-11,14H,1-9,12-13H2,(H,27,28,29)
InChIKeyULKBHFKRGSHELT-UHFFFAOYSA-N
XLogP0.96
TPSA146.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 18976581) is 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C1C=CC(=O)N1CCCCCCCCCCC(=O)N1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is ULKBHFKRGSHELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O8S/c22-15-10-11-16(23)20(15)12-8-6-4-2-1-3-5-7-9-17(24)21-18(25)13-14(19(21)26)30(27,28)29/h10-11,14H,1-9,12-13H2,(H,27,28,29).
What are the key properties of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 442.49 g/mol, XLogP of 0.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 18976581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).