1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C19H28N2O9S — CID 123711679

IUPAC1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCCCCCCCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C19H28N2O9S/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/h10-11,13,22-24,26H,1-9,12H2,(H,27,28,29)
InChIKeyCPKLTWNKGVDTKO-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.53
Rot. Bonds13

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

1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 123711679) has the molecular formula C19H28N2O9S and a molecular weight of 460.51 g/mol. Its IUPAC name is 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID123711679
Molecular FormulaC19H28N2O9S
Molecular Weight460.51 g/mol
Exact Mass460.15
IUPAC Name1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCCCCCCCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C19H28N2O9S/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/h10-11,13,22-24,26H,1-9,12H2,(H,27,28,29)
InChIKeyCPKLTWNKGVDTKO-UHFFFAOYSA-N
XLogP2.53
TPSA171.45 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)octanedioic acid
CID 54095183
8-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-8-oxooctanoic acid
CID 54186927
1-[5-(2,5-Dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
CID 90750600
16-(2,5-Dihydroxypyrrol-1-yl)-16-sulfohexadecanoic acid
CID 91219946
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
2,2-Bis(2,5-dihydroxy-3-sulfopyrrol-1-yl)heptanedioic acid
CID 91392898
1-[11-(2,5-Dioxopyrrol-1-yl)undecanoyl]-2,5-dihydroxypyrrole-3-sulfonic acid
CID 53640362

Frequently Asked Questions

What is the IUPAC name of 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 123711679) is 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCCCCCCCCn1c(O)ccc1O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is CPKLTWNKGVDTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O9S/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/h10-11,13,22-24,26H,1-9,12H2,(H,27,28,29).
What are the key properties of 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 460.51 g/mol, XLogP of 2.53, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(2,5-dihydroxypyrrol-1-yl)undecanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 123711679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).