2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

C64H83N3O31S5+2 — CID 159153583

About 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid

2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (PubChem CID 159153583) has the molecular formula C64H83N3O31S5+2 and a molecular weight of 1550.69 g/mol. Its IUPAC name is 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• PubChem CID: 159153583
• Molecular Formula: C64H83N3O31S5+2
• Molecular Weight: 1550.69 g/mol
• Exact Mass: 1549.36
• IUPAC Name: 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid
• SMILES: COCCOCCOCCOCCOCCOCC[N+]1=C(/C=C2\C(=O)C(C3=[N+](CCCC(=O)ON4C(=O)CCC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)CCOCCOCCOCCOC)=C2O)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C64H81N3O31S5/c1-63(14-6-36-99(73,74)75)53(65(17-19-91-25-27-95-32-33-97-35-34-96-31-29-93-23-21-89-4)49-10-8-44-46(58(49)63)37-42(100(76,77)78)39-51(44)102(82,83)84)41-48-60(71)57(61(48)72)62-64(2,15-18-90-24-26-94-30-28-92-22-20-88-3)59-47-38-43(101(79,80)81)40-52(103(85,86)87)45(47)9-11-50(59)66(62)16-5-7-56(70)98-67-54(68)12-13-55(67)69/h8-11,37-41H,5-7,12-36H2,1-4H3,(H4-,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+2
• InChIKey: JPMXXDFXQMIGOT-UHFFFAOYSA-P
• XLogP: 3.58
• TPSA: 471.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 45
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.69
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The IUPAC name of 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid (CID 159153583) is 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid.

What is the SMILES notation for 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The canonical SMILES for 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is COCCOCCOCCOCCOCCOCC[N+]1=C(/C=C2\C(=O)C(C3=[N+](CCCC(=O)ON4C(=O)CCC4=O)c4ccc5c(S(=O)(=O)O)cc(S(=O)(=O)O)cc5c4C3(C)CCOCCOCCOCCOC)=C2O)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

The InChIKey is JPMXXDFXQMIGOT-UHFFFAOYSA-P. The full InChI is InChI=1S/C64H81N3O31S5/c1-63(14-6-36-99(73,74)75)53(65(17-19-91-25-27-95-32-33-97-35-34-96-31-29-93-23-21-89-4)49-10-8-44-46(58(49)63)37-42(100(76,77)78)39-51(44)102(82,83)84)41-48-60(71)57(61(48)72)62-64(2,15-18-90-24-26-94-30-28-92-22-20-88-3)59-47-38-43(101(79,80)81)40-52(103(85,86)87)45(47)9-11-50(59)66(62)16-5-7-56(70)98-67-54(68)12-13-55(67)69/h8-11,37-41H,5-7,12-36H2,1-4H3,(H4-,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87)/p+2.

What are the key properties of 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid?

2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid has a molecular weight of 1550.69 g/mol, XLogP of 3.58, 45 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-methyl-1-(3-sulfopropyl)benzo[e]indol-3-ium-6,8-disulfonic acid is sourced from PubChem (CID 159153583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).