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

C58H69N3O25S5-4 — CID 148846814

About 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 148846814) has the molecular formula C58H69N3O25S5-4 and a molecular weight of 1368.52 g/mol. Its IUPAC name is 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 148846814
• Molecular Formula: C58H69N3O25S5-4
• Molecular Weight: 1368.52 g/mol
• Exact Mass: 1367.28
• IUPAC Name: 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: CCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOCCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C58H73N3O25S5/c1-6-59-46-14-12-42-44(35-40(88(68,69)70)37-48(42)90(74,75)76)55(46)57(3,20-8-34-87(65,66)67)50(59)16-10-39(2)11-17-51-58(4,21-23-81-26-27-83-30-31-85-33-32-84-29-28-82-25-24-80-5)56-45-36-41(89(71,72)73)38-49(91(77,78)79)43(45)13-15-47(56)60(51)22-7-9-54(64)86-61-52(62)18-19-53(61)63/h10-17,35-38H,6-9,18-34H2,1-5H3,(H4-,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p-4
• InChIKey: OWQFPYBKTXECFT-UHFFFAOYSA-J
• XLogP: 3.98
• TPSA: 411.31 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 35
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1368.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 148846814) is 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is CCN1C(=CC=C(C)C=CC2=[N+](CCCC(=O)ON3C(=O)CCC3=O)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOCCOCCOCCOCCOCCOC)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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The InChIKey is OWQFPYBKTXECFT-UHFFFAOYSA-J. The full InChI is InChI=1S/C58H73N3O25S5/c1-6-59-46-14-12-42-44(35-40(88(68,69)70)37-48(42)90(74,75)76)55(46)57(3,20-8-34-87(65,66)67)50(59)16-10-39(2)11-17-51-58(4,21-23-81-26-27-83-30-31-85-33-32-84-29-28-82-25-24-80-5)56-45-36-41(89(71,72)73)38-49(91(77,78)79)43(45)13-15-47(56)60(51)22-7-9-54(64)86-61-52(62)18-19-53(61)63/h10-17,35-38H,6-9,18-34H2,1-5H3,(H4-,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p-4.

What are the key properties of 2-[5-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1368.52 g/mol, XLogP of 3.98, 35 rotatable bonds, 0 hydrogen bond donors, and 26 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-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3-ethyl-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 148846814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).