2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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

C57H70N3O25S5+ — CID 157086357

About 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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

2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 157086357) has the molecular formula C57H70N3O25S5+ and a molecular weight of 1357.52 g/mol. Its IUPAC name is 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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: 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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: 157086357
• Molecular Formula: C57H70N3O25S5+
• Molecular Weight: 1357.52 g/mol
• Exact Mass: 1356.29
• IUPAC Name: 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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=CC=CC=CC=C2N(CCOC)c3cc(S(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCOCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C57H69N3O25S5/c1-56(20-10-34-86(64,65)66)49(59(22-26-79-3)46-38-48(90(76,77)78)41-14-13-39(87(67,68)69)35-43(41)55(46)56)11-8-6-5-7-9-12-50-57(2,21-25-82-30-31-84-33-32-83-29-28-80-4)54-44-36-40(88(70,71)72)37-47(89(73,74)75)42(44)15-16-45(54)58(50)23-27-81-24-19-53(63)85-60-51(61)17-18-52(60)62/h5-9,11-16,35-38H,10,17-34H2,1-4H3,(H4-,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p+1
• InChIKey: AEDAAIWQBLGQER-UHFFFAOYSA-O
• XLogP: 5.08
• TPSA: 397.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.52
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

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-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 157086357) is 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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=CC=CC=CC=C2N(CCOC)c3cc(S(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)=[N+](CCOCCC(=O)ON2C(=O)CCC2=O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 AEDAAIWQBLGQER-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H69N3O25S5/c1-56(20-10-34-86(64,65)66)49(59(22-26-79-3)46-38-48(90(76,77)78)41-14-13-39(87(67,68)69)35-43(41)55(46)56)11-8-6-5-7-9-12-50-57(2,21-25-82-30-31-84-33-32-83-29-28-80-4)54-44-36-40(88(70,71)72)37-47(89(73,74)75)42(44)15-16-45(54)58(50)23-27-81-24-19-53(63)85-60-51(61)17-18-52(60)62/h5-9,11-16,35-38H,10,17-34H2,1-4H3,(H4-,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p+1.

What are the key properties of 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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?

2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 1357.52 g/mol, XLogP of 5.08, 34 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]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 157086357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).