(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid

C58H72N3O24S5+ — CID 89412636

About (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid

(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 89412636) has the molecular formula C58H72N3O24S5+ and a molecular weight of 1355.55 g/mol. Its IUPAC name is (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 89412636
• Molecular Formula: C58H72N3O24S5+
• Molecular Weight: 1355.55 g/mol
• Exact Mass: 1354.31
• IUPAC Name: (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid
• SMILES: COCCOCCOCCOCCC1(C)/C(=C\C=C\C=C\C=C\C2=[N+](CCOC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C58H71N3O24S5/c1-57(23-13-35-86(65,66)67)50(60(26-28-80-3)47-20-18-42-44(55(47)57)36-40(87(68,69)70)38-48(42)89(74,75)76)14-9-6-5-7-10-15-51-58(2,24-27-82-31-32-84-34-33-83-30-29-81-4)56-45-37-41(88(71,72)73)39-49(90(77,78)79)43(45)17-19-46(56)59(51)25-12-8-11-16-54(64)85-61-52(62)21-22-53(61)63/h5-7,9-10,14-15,17-20,36-39H,8,11-13,16,21-35H2,1-4H3,(H4-,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+1
• InChIKey: YPMHSQWPDXVYEI-UHFFFAOYSA-O
• XLogP: 6.23
• TPSA: 387.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.55
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

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 (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid (CID 89412636) is (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid is COCCOCCOCCOCCC1(C)/C(=C\C=C\C=C\C=C\C2=[N+](CCOC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is YPMHSQWPDXVYEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H71N3O24S5/c1-57(23-13-35-86(65,66)67)50(60(26-28-80-3)47-20-18-42-44(55(47)57)36-40(87(68,69)70)38-48(42)89(74,75)76)14-9-6-5-7-10-15-51-58(2,24-27-82-31-32-84-34-33-83-30-29-81-4)56-45-37-41(88(71,72)73)39-49(90(77,78)79)43(45)17-19-46(56)59(51)25-12-8-11-16-54(64)85-61-52(62)21-22-53(61)63/h5-7,9-10,14-15,17-20,36-39H,8,11-13,16,21-35H2,1-4H3,(H4-,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79)/p+1.

What are the key properties of (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid?

(2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1355.55 g/mol, XLogP of 6.23, 34 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E,6E)-7-[3-(2-methoxyethyl)-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 89412636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).