1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C19H26N2O9S — CID 91581572

IUPAC1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCCCC(CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)N1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O9S/c1-2-7-13(20-15(22)10-11-16(20)23)8-5-3-4-6-9-18(25)30-21-17(24)12-14(19(21)26)31(27,28)29/h10-13,24,26H,2-9H2,1H3,(H,27,28,29)
InChIKeyYNVQSQZYXLSQFI-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.54
Rot. Bonds12

About 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91581572) has the molecular formula C19H26N2O9S and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID91581572
Molecular FormulaC19H26N2O9S
Molecular Weight458.49 g/mol
Exact Mass458.14
IUPAC Name1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESCCCC(CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)N1C(=O)C=CC1=O
InChIInChI=1S/C19H26N2O9S/c1-2-7-13(20-15(22)10-11-16(20)23)8-5-3-4-6-9-18(25)30-21-17(24)12-14(19(21)26)31(27,28)29/h10-13,24,26H,2-9H2,1H3,(H,27,28,29)
InChIKeyYNVQSQZYXLSQFI-UHFFFAOYSA-N
XLogP1.54
TPSA163.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.54
H-Bond Donors ≤ 53
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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Related Compounds

1-[6-(2,5-Dioxopyrrol-1-yl)hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53695448
1-[4-[(2,5-Dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53894363
CID 54007026
CID 54007026
1-[8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54054887
1-[4-(2,5-Dioxopyrrol-1-yl)butanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54123760
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
1-[4,4,5,5,6,6,7,7,8,8,9,9-Dodecafluoro-12-[(2-iodoacetyl)amino]dodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 91476457
1-Hexadecanoyloxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54402530
1-[10-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54456096
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362
1-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 53860500
1-[4-[2-(2,5-Dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 54244751

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91581572) is 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is CCCC(CCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is YNVQSQZYXLSQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O9S/c1-2-7-13(20-15(22)10-11-16(20)23)8-5-3-4-6-9-18(25)30-21-17(24)12-14(19(21)26)31(27,28)29/h10-13,24,26H,2-9H2,1H3,(H,27,28,29).
What are the key properties of 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 458.49 g/mol, XLogP of 1.54, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dioxopyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91581572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).