3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid

C36H39N2O17S3+ — CID 59432053

About 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid

3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid (PubChem CID 59432053) has the molecular formula C36H39N2O17S3+ and a molecular weight of 867.91 g/mol. Its IUPAC name is 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid
• PubChem CID: 59432053
• Molecular Formula: C36H39N2O17S3+
• Molecular Weight: 867.91 g/mol
• Exact Mass: 867.14
• IUPAC Name: 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid
• SMILES: Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2cc(OCCCS(=O)(=O)O)ccc2[n+](CCCS(=O)(=O)O)c2ccc(OCCCS(=O)(=O)O)cc12
• InChI: InChI=1S/C36H38N2O17S3/c1-22-18-24(35(41)55-38-31(39)10-11-32(38)40)19-23(2)34(22)54-36(42)33-27-20-25(52-13-4-16-57(46,47)48)6-8-29(27)37(12-3-15-56(43,44)45)30-9-7-26(21-28(30)33)53-14-5-17-58(49,50)51/h6-9,18-21H,3-5,10-17H2,1-2H3,(H2-,43,44,45,46,47,48,49,50,51)/p+1
• InChIKey: VULWTVUTDZCSGV-UHFFFAOYSA-O
• XLogP: 2.93
• TPSA: 275.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.91
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid (CID 59432053) is 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid is Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2cc(OCCCS(=O)(=O)O)ccc2[n+](CCCS(=O)(=O)O)c2ccc(OCCCS(=O)(=O)O)cc12.

What is the InChIKey of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid?

The InChIKey is VULWTVUTDZCSGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H38N2O17S3/c1-22-18-24(35(41)55-38-31(39)10-11-32(38)40)19-23(2)34(22)54-36(42)33-27-20-25(52-13-4-16-57(46,47)48)6-8-29(27)37(12-3-15-56(43,44)45)30-9-7-26(21-28(30)33)53-14-5-17-58(49,50)51/h6-9,18-21H,3-5,10-17H2,1-2H3,(H2-,43,44,45,46,47,48,49,50,51)/p+1.

What are the key properties of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid?

3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid has a molecular weight of 867.91 g/mol, XLogP of 2.93, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2,7-bis(3-sulfopropoxy)acridin-10-ium-10-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59432053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).