4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid

C45H52F8N3O13S3+ — CID 59422434

About 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid (PubChem CID 59422434) has the molecular formula C45H52F8N3O13S3+ and a molecular weight of 1091.10 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 59422434
• Molecular Formula: C45H52F8N3O13S3+
• Molecular Weight: 1091.10 g/mol
• Exact Mass: 1090.25
• IUPAC Name: 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid
• SMILES: CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C45H51F8N3O13S3/c1-44(20-8-4-7-17-31(59)69-56-29(57)18-19-30(56)58)27(54(22-10-13-25-71(63,64)65)42-32(44)34(46)36(48)38(50)40(42)52)15-5-3-6-16-28-45(2,21-9-12-24-70(60,61)62)33-35(47)37(49)39(51)41(53)43(33)55(28)23-11-14-26-72(66,67)68/h3,5-6,15-16H,4,7-14,17-26H2,1-2H3,(H2-,60,61,62,63,64,65,66,67,68)/p+1
• InChIKey: OGPOXGHWMBQSOP-UHFFFAOYSA-O
• XLogP: 7.88
• TPSA: 233.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.10
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid (CID 59422434) is 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid is CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3C2(C)CCCCS(=O)(=O)O)=[N+](CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21.

What is the InChIKey of 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?

The InChIKey is OGPOXGHWMBQSOP-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H51F8N3O13S3/c1-44(20-8-4-7-17-31(59)69-56-29(57)18-19-30(56)58)27(54(22-10-13-25-71(63,64)65)42-32(44)34(46)36(48)38(50)40(42)52)15-5-3-6-16-28-45(2,21-9-12-24-70(60,61)62)33-35(47)37(49)39(51)41(53)43(33)55(28)23-11-14-26-72(66,67)68/h3,5-6,15-16H,4,7-14,17-26H2,1-2H3,(H2-,60,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid has a molecular weight of 1091.10 g/mol, XLogP of 7.88, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E,4E)-5-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-4,5,6,7-tetrafluoro-3-methyl-1-(4-sulfobutyl)indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59422434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).