1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C18H24N2O14S2 — CID 54456096

About 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54456096) has the molecular formula C18H24N2O14S2 and a molecular weight of 556.52 g/mol. Its IUPAC name is 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 54456096
• Molecular Formula: C18H24N2O14S2
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.07
• IUPAC Name: 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C(CCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O
• InChI: InChI=1S/C18H24N2O14S2/c21-13-9-11(35(27,28)29)17(25)19(13)33-15(23)7-5-3-1-2-4-6-8-16(24)34-20-14(22)10-12(18(20)26)36(30,31)32/h9-10,21-22,25-26H,1-8H2,(H,27,28,29)(H,30,31,32)
• InChIKey: WYHIXFQMMMNOIW-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 252.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54456096) is 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O.

What is the InChIKey of 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is WYHIXFQMMMNOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O14S2/c21-13-9-11(35(27,28)29)17(25)19(13)33-15(23)7-5-3-1-2-4-6-8-16(24)34-20-14(22)10-12(18(20)26)36(30,31)32/h9-10,21-22,25-26H,1-8H2,(H,27,28,29)(H,30,31,32).

What are the key properties of 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 556.52 g/mol, XLogP of 0.34, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-10-oxodecanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54456096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).