6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid

C28H24ClN2O10S+ — CID 59524745

About 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid

6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid (PubChem CID 59524745) has the molecular formula C28H24ClN2O10S+ and a molecular weight of 616.02 g/mol. Its IUPAC name is 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid.

Molecular Properties

• Compound Name: 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid
• PubChem CID: 59524745
• Molecular Formula: C28H24ClN2O10S+
• Molecular Weight: 616.02 g/mol
• Exact Mass: 615.08
• IUPAC Name: 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid
• SMILES: O=C(CCCCC[n+]1ccc(-c2cc3cc(Cl)c(O)c(S(=O)(=O)O)c3oc2=O)c2ccccc21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C28H23ClN2O10S/c29-20-15-16-14-19(28(36)40-26(16)27(25(20)35)42(37,38)39)17-11-13-30(21-7-4-3-6-18(17)21)12-5-1-2-8-24(34)41-31-22(32)9-10-23(31)33/h3-4,6-7,11,13-15H,1-2,5,8-10,12H2,(H,37,38,39)/p+1
• InChIKey: OXMYUXPHHZSKOX-UHFFFAOYSA-O
• XLogP: 3.67
• TPSA: 172.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.02
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid?

The IUPAC name of 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid (CID 59524745) is 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid.

What is the SMILES notation for 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid?

The canonical SMILES for 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid is O=C(CCCCC[n+]1ccc(-c2cc3cc(Cl)c(O)c(S(=O)(=O)O)c3oc2=O)c2ccccc21)ON1C(=O)CCC1=O.

What is the InChIKey of 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid?

The InChIKey is OXMYUXPHHZSKOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H23ClN2O10S/c29-20-15-16-14-19(28(36)40-26(16)27(25(20)35)42(37,38)39)17-11-13-30(21-7-4-3-6-18(17)21)12-5-1-2-8-24(34)41-31-22(32)9-10-23(31)33/h3-4,6-7,11,13-15H,1-2,5,8-10,12H2,(H,37,38,39)/p+1.

What are the key properties of 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid?

6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid has a molecular weight of 616.02 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]quinolin-1-ium-4-yl]-7-hydroxy-2-oxochromene-8-sulfonic acid is sourced from PubChem (CID 59524745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).