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

C19H26N2O9S — CID 5066233

IUPAC1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C19H26N2O9S/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)
InChIKeyVIVFZHFDSHRYIW-UHFFFAOYSA-N
MW458.49 g/mol
LogP0.90
Rot. Bonds13

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

1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 5066233) has the molecular formula C19H26N2O9S and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID5066233
Molecular FormulaC19H26N2O9S
Molecular Weight458.49 g/mol
Exact Mass458.14
IUPAC Name1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O
InChIInChI=1S/C19H26N2O9S/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)
InChIKeyVIVFZHFDSHRYIW-UHFFFAOYSA-N
XLogP0.90
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 50.90
H-Bond Donors ≤ 51
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

Sulfo-EMCS
CID 4229287
11-Maleimidoundecanoic Acid Sulfo-N-Succinimidyl Ester
CID 5066232
4-(n-maleimidomethyl)cyclohexane-1-carboxylic acid 3-sulfo-n-hydroxysuccinimide ester sodium salt
CID 16219679
1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 4229288
Sulfo-SMCC sodium
CID 4618794
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 4618795
1-[8-(2,5-dioxopyrrol-1-yl)octanoyloxy]-2,5-dioxo-pyrrolidine-3-sulfonic Acid
CID 11293536
1-[1-[9-(2,5-Dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 17824121
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dioxopyrrolidine-3-sulfonic acid
CID 18976581
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 19698925
1-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-sulfonic acid
CID 21653471
1-[1-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
CID 22568350

Frequently Asked Questions

What is the IUPAC name of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid (CID 5066233) is 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)CC(S(=O)(=O)O)C1=O.
What is the InChIKey of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is VIVFZHFDSHRYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O9S/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).
What are the key properties of 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 458.49 g/mol, XLogP of 0.90, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 5066233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).