4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate

C40H36N2O10S — CID 18683369

About 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate

4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate (PubChem CID 18683369) has the molecular formula C40H36N2O10S and a molecular weight of 736.80 g/mol. Its IUPAC name is 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate
• PubChem CID: 18683369
• Molecular Formula: C40H36N2O10S
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.21
• IUPAC Name: 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate
• SMILES: COc1ccc(/C=C/c2ccc3c(c2)c(C(=O)Oc2c(C)cc(C(=O)ON4C(=O)CCC4=O)cc2C)c2ccccc2[n+]3CCCCS(=O)(=O)[O-])cc1
• InChI: InChI=1S/C40H36N2O10S/c1-25-22-29(39(45)52-42-35(43)18-19-36(42)44)23-26(2)38(25)51-40(46)37-31-8-4-5-9-33(31)41(20-6-7-21-53(47,48)49)34-17-14-28(24-32(34)37)11-10-27-12-15-30(50-3)16-13-27/h4-5,8-17,22-24H,6-7,18-21H2,1-3H3/b11-10+
• InChIKey: RQEFQWGFHFAOQY-ZHACJKMWSA-N
• XLogP: 5.84
• TPSA: 160.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate?

The IUPAC name of 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate (CID 18683369) is 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate?

The canonical SMILES for 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate is COc1ccc(/C=C/c2ccc3c(c2)c(C(=O)Oc2c(C)cc(C(=O)ON4C(=O)CCC4=O)cc2C)c2ccccc2[n+]3CCCCS(=O)(=O)[O-])cc1.

What is the InChIKey of 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate?

The InChIKey is RQEFQWGFHFAOQY-ZHACJKMWSA-N. The full InChI is InChI=1S/C40H36N2O10S/c1-25-22-29(39(45)52-42-35(43)18-19-36(42)44)23-26(2)38(25)51-40(46)37-31-8-4-5-9-33(31)41(20-6-7-21-53(47,48)49)34-17-14-28(24-32(34)37)11-10-27-12-15-30(50-3)16-13-27/h4-5,8-17,22-24H,6-7,18-21H2,1-3H3/b11-10+.

What are the key properties of 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate?

4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate has a molecular weight of 736.80 g/mol, XLogP of 5.84, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate is sourced from PubChem (CID 18683369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).