(2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate

C40H49N4O9S2+ — CID 59399974

About (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate (PubChem CID 59399974) has the molecular formula C40H49N4O9S2+ and a molecular weight of 793.98 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate
• PubChem CID: 59399974
• Molecular Formula: C40H49N4O9S2+
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.29
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate
• SMILES: CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)ON3C(=O)CCC3=O)ccc21
• InChI: InChI=1S/C40H48N4O9S2/c1-8-42-32-21-19-28(54-53-52-48)26-30(32)39(3,4)34(42)16-13-11-10-12-14-17-35-40(5,6)31-27-29(20-22-33(31)43(35)9-2)55(49,50)41(7)25-15-18-38(47)51-44-36(45)23-24-37(44)46/h10-14,16-17,19-22,26-27H,8-9,15,18,23-25H2,1-7H3/p+1
• InChIKey: FGUAXZCFQGAMNI-UHFFFAOYSA-O
• XLogP: 6.89
• TPSA: 146.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate (CID 59399974) is (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate is CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)N(C)CCCC(=O)ON3C(=O)CCC3=O)ccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate?

The InChIKey is FGUAXZCFQGAMNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H48N4O9S2/c1-8-42-32-21-19-28(54-53-52-48)26-30(32)39(3,4)34(42)16-13-11-10-12-14-17-35-40(5,6)31-27-29(20-22-33(31)43(35)9-2)55(49,50)41(7)25-15-18-38(47)51-44-36(45)23-24-37(44)46/h10-14,16-17,19-22,26-27H,8-9,15,18,23-25H2,1-7H3/p+1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate has a molecular weight of 793.98 g/mol, XLogP of 6.89, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(2E)-1-ethyl-2-[(2E,4E,6E)-7-[1-ethyl-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-5-yl]sulfonyl-methylamino]butanoate is sourced from PubChem (CID 59399974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).