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

C59H74N3O26S5+ — CID 121421953

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

(2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid (PubChem CID 121421953) has the molecular formula C59H74N3O26S5+ and a molecular weight of 1401.57 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid
• PubChem CID: 121421953
• Molecular Formula: C59H74N3O26S5+
• Molecular Weight: 1401.57 g/mol
• Exact Mass: 1400.32
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid
• SMILES: COCCOCCOCCOCCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOC)c3cc(S(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCOCCOCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C59H73N3O26S5/c1-58(20-10-36-89(66,67)68)51(61(22-26-81-3)48-40-50(93(78,79)80)43-14-13-41(90(69,70)71)37-45(43)57(48)58)11-8-6-5-7-9-12-52-59(2,21-25-84-31-33-87-35-34-86-29-28-82-4)56-46-38-42(91(72,73)74)39-49(92(75,76)77)44(46)15-16-47(56)60(52)23-27-85-32-30-83-24-19-55(65)88-62-53(63)17-18-54(62)64/h5-9,11-16,37-40H,10,17-36H2,1-4H3,(H4-,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1
• InChIKey: PZQPYZITXQSOMA-UHFFFAOYSA-O
• XLogP: 5.10
• TPSA: 406.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid (CID 121421953) is (2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid.

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

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid is COCCOCCOCCOCCC1(C)C(/C=C/C=C/C=C/C=C2/N(CCOC)c3cc(S(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCOCCOCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

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

The InChIKey is PZQPYZITXQSOMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H73N3O26S5/c1-58(20-10-36-89(66,67)68)51(61(22-26-81-3)48-40-50(93(78,79)80)43-14-13-41(90(69,70)71)37-45(43)57(48)58)11-8-6-5-7-9-12-52-59(2,21-25-84-31-33-87-35-34-86-29-28-82-4)56-46-38-42(91(72,73)74)39-49(92(75,76)77)44(46)15-16-47(56)60(52)23-27-85-32-30-83-24-19-55(65)88-62-53(63)17-18-54(62)64/h5-9,11-16,37-40H,10,17-36H2,1-4H3,(H4-,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80)/p+1.

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

(2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid has a molecular weight of 1401.57 g/mol, XLogP of 5.10, 37 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[3-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfopropyl)benzo[e]indole-5,8-disulfonic acid is sourced from PubChem (CID 121421953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).