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-sulfonate

C36H38N2O17S3 — CID 59432052

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-sulfonate

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-sulfonate (PubChem CID 59432052) has the molecular formula C36H38N2O17S3 and a molecular weight of 866.90 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-sulfonate.

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-sulfonate
• PubChem CID: 59432052
• Molecular Formula: C36H38N2O17S3
• Molecular Weight: 866.90 g/mol
• Exact Mass: 866.13
• 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-sulfonate
• 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)
• InChIKey: VULWTVUTDZCSGV-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 278.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.90
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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-sulfonate?

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-sulfonate (CID 59432052) 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-sulfonate.

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-sulfonate?

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-sulfonate 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-sulfonate?

The InChIKey is VULWTVUTDZCSGV-UHFFFAOYSA-N. 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).

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-sulfonate?

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-sulfonate has a molecular weight of 866.90 g/mol, XLogP of 2.59, 18 rotatable bonds, 2 hydrogen bond donors, and 15 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-sulfonate is sourced from PubChem (CID 59432052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).