5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid

C28H32N2O14S3 — CID 130421610

About 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid

5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid (PubChem CID 130421610) has the molecular formula C28H32N2O14S3 and a molecular weight of 716.76 g/mol. Its IUPAC name is 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid.

Molecular Properties

• Compound Name: 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
• PubChem CID: 130421610
• Molecular Formula: C28H32N2O14S3
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.10
• IUPAC Name: 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid
• SMILES: COCCOCCN(CCCCCC(=O)ON1C(=O)CCC1=O)c1ccc2cc(-c3sc(S(=O)(=O)O)cc3S(=O)(=O)O)c(=O)oc2c1
• InChI: InChI=1S/C28H32N2O14S3/c1-41-13-14-42-12-11-29(10-4-2-3-5-25(33)44-30-23(31)8-9-24(30)32)19-7-6-18-15-20(28(34)43-21(18)16-19)27-22(46(35,36)37)17-26(45-27)47(38,39)40/h6-7,15-17H,2-5,8-14H2,1H3,(H,35,36,37)(H,38,39,40)
• InChIKey: GVKXUFGBZXPMQO-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 224.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

The IUPAC name of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid (CID 130421610) is 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid.

What is the SMILES notation for 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

The canonical SMILES for 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid is COCCOCCN(CCCCCC(=O)ON1C(=O)CCC1=O)c1ccc2cc(-c3sc(S(=O)(=O)O)cc3S(=O)(=O)O)c(=O)oc2c1.

What is the InChIKey of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

The InChIKey is GVKXUFGBZXPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O14S3/c1-41-13-14-42-12-11-29(10-4-2-3-5-25(33)44-30-23(31)8-9-24(30)32)19-7-6-18-15-20(28(34)43-21(18)16-19)27-22(46(35,36)37)17-26(45-27)47(38,39)40/h6-7,15-17H,2-5,8-14H2,1H3,(H,35,36,37)(H,38,39,40).

What are the key properties of 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid?

5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid has a molecular weight of 716.76 g/mol, XLogP of 2.65, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-[2-(2-methoxyethoxy)ethyl]amino]-2-oxochromen-3-yl]thiophene-2,4-disulfonic acid is sourced from PubChem (CID 130421610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).