2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C53H59N3O23S5-4 — CID 147339430

About 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 147339430) has the molecular formula C53H59N3O23S5-4 and a molecular weight of 1266.39 g/mol. Its IUPAC name is 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 147339430
• Molecular Formula: C53H59N3O23S5-4
• Molecular Weight: 1266.39 g/mol
• Exact Mass: 1265.22
• IUPAC Name: 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCOCCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C53H63N3O23S5/c1-34(9-15-45-52(2,3)50-39-30-35(81(63,64)65)32-43(83(69,70)71)37(39)11-13-41(50)54(45)20-6-8-49(59)79-56-47(57)17-18-48(56)58)10-16-46-53(4,19-7-29-80(60,61)62)51-40-31-36(82(66,67)68)33-44(84(72,73)74)38(40)12-14-42(51)55(46)21-22-76-25-26-78-28-27-77-24-23-75-5/h9-16,30-33H,6-8,17-29H2,1-5H3,(H4-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p-4
• InChIKey: YGEBICZNLIMDAZ-UHFFFAOYSA-J
• XLogP: 3.56
• TPSA: 392.85 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.39
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 147339430) is 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

What is the SMILES notation for 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The canonical SMILES for 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is COCCOCCOCCOCCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is YGEBICZNLIMDAZ-UHFFFAOYSA-J. The full InChI is InChI=1S/C53H63N3O23S5/c1-34(9-15-45-52(2,3)50-39-30-35(81(63,64)65)32-43(83(69,70)71)37(39)11-13-41(50)54(45)20-6-8-49(59)79-56-47(57)17-18-48(56)58)10-16-46-53(4,19-7-29-80(60,61)62)51-40-31-36(82(66,67)68)33-44(84(72,73)74)38(40)12-14-42(51)55(46)21-22-76-25-26-78-28-27-77-24-23-75-5/h9-16,30-33H,6-8,17-29H2,1-5H3,(H4-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p-4.

What are the key properties of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1266.39 g/mol, XLogP of 3.56, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 147339430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).