1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid

C27H21N2O9S+ — CID 87524302

About 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid

1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid (PubChem CID 87524302) has the molecular formula C27H21N2O9S+ and a molecular weight of 549.54 g/mol. Its IUPAC name is 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid
• PubChem CID: 87524302
• Molecular Formula: C27H21N2O9S+
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.10
• IUPAC Name: 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid
• SMILES: O=C(CCc1ccc(-c2cccc3c2c(C(=O)O)c2ccccc2[n+]3S(=O)(=O)O)cc1)ON1C(=O)CCC1=O
• InChI: InChI=1S/C27H20N2O9S/c30-22-13-14-23(31)28(22)38-24(32)15-10-16-8-11-17(12-9-16)18-5-3-7-21-25(18)26(27(33)34)19-4-1-2-6-20(19)29(21)39(35,36)37/h1-9,11-12H,10,13-15H2,(H-,33,34,35,36,37)/p+1
• InChIKey: CDQQBVSQURJJKG-UHFFFAOYSA-O
• XLogP: 2.84
• TPSA: 159.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid?

The IUPAC name of 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid (CID 87524302) is 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid.

What is the SMILES notation for 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid?

The canonical SMILES for 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid is O=C(CCc1ccc(-c2cccc3c2c(C(=O)O)c2ccccc2[n+]3S(=O)(=O)O)cc1)ON1C(=O)CCC1=O.

What is the InChIKey of 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid?

The InChIKey is CDQQBVSQURJJKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H20N2O9S/c30-22-13-14-23(31)28(22)38-24(32)15-10-16-8-11-17(12-9-16)18-5-3-7-21-25(18)26(27(33)34)19-4-1-2-6-20(19)29(21)39(35,36)37/h1-9,11-12H,10,13-15H2,(H-,33,34,35,36,37)/p+1.

What are the key properties of 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid?

1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid has a molecular weight of 549.54 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid is sourced from PubChem (CID 87524302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).