1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C25H36N2O9S — CID 91303854

About 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 91303854) has the molecular formula C25H36N2O9S and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 91303854
• Molecular Formula: C25H36N2O9S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.21
• IUPAC Name: 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C1C=CC(=O)N1CCCCCCCCCC1(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)CCCCCC1
• InChI: InChI=1S/C25H36N2O9S/c28-20-12-13-21(29)26(20)17-11-7-3-1-2-4-8-14-25(15-9-5-6-10-16-25)24(32)36-27-22(30)18-19(23(27)31)37(33,34)35/h12-13,18,30-31H,1-11,14-17H2,(H,33,34,35)
• InChIKey: DUXHQSQNVSOIDU-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 163.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 91303854) is 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C1C=CC(=O)N1CCCCCCCCCC1(C(=O)On2c(O)cc(S(=O)(=O)O)c2O)CCCCCC1.

What is the InChIKey of 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is DUXHQSQNVSOIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O9S/c28-20-12-13-21(29)26(20)17-11-7-3-1-2-4-8-14-25(15-9-5-6-10-16-25)24(32)36-27-22(30)18-19(23(27)31)37(33,34)35/h12-13,18,30-31H,1-11,14-17H2,(H,33,34,35).

What are the key properties of 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 540.64 g/mol, XLogP of 3.49, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[9-(2,5-dioxopyrrol-1-yl)nonyl]cycloheptanecarbonyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 91303854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).