2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid

C57H70N3O25S5+ — CID 123898061

About 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid

2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid (PubChem CID 123898061) has the molecular formula C57H70N3O25S5+ and a molecular weight of 1357.52 g/mol. Its IUPAC name is 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid
• PubChem CID: 123898061
• Molecular Formula: C57H70N3O25S5+
• Molecular Weight: 1357.52 g/mol
• Exact Mass: 1356.29
• IUPAC Name: 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid
• SMILES: COCCN1C(=CC=CC=CC=CC2=[N+](CCOCCOCCOCCOCCOCCC(=O)On3c(O)ccc3O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C57H69N3O25S5/c1-56(2)49(11-8-6-5-7-9-12-50-57(3,20-10-34-86(64,65)66)55-44-36-40(88(70,71)72)38-48(90(76,77)78)42(44)14-16-46(55)59(50)21-24-79-4)58(45-15-13-41-43(54(45)56)35-39(87(67,68)69)37-47(41)89(73,74)75)22-25-81-27-29-83-31-33-84-32-30-82-28-26-80-23-19-53(63)85-60-51(61)17-18-52(60)62/h5-9,11-18,35-38H,10,19-34H2,1-4H3,(H6-,61,62,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p+1
• InChIKey: HJQUGFFEXKJMMU-UHFFFAOYSA-O
• XLogP: 5.34
• TPSA: 405.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1357.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid?

The IUPAC name of 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid (CID 123898061) is 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid.

What is the SMILES notation for 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid?

The canonical SMILES for 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid is COCCN1C(=CC=CC=CC=CC2=[N+](CCOCCOCCOCCOCCOCCC(=O)On3c(O)ccc3O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid?

The InChIKey is HJQUGFFEXKJMMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H69N3O25S5/c1-56(2)49(11-8-6-5-7-9-12-50-57(3,20-10-34-86(64,65)66)55-44-36-40(88(70,71)72)38-48(90(76,77)78)42(44)14-16-46(55)59(50)21-24-79-4)58(45-15-13-41-43(54(45)56)35-39(87(67,68)69)37-47(41)89(73,74)75)22-25-81-27-29-83-31-33-84-32-30-82-28-26-80-23-19-53(63)85-60-51(61)17-18-52(60)62/h5-9,11-18,35-38H,10,19-34H2,1-4H3,(H6-,61,62,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78)/p+1.

What are the key properties of 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid?

2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid has a molecular weight of 1357.52 g/mol, XLogP of 5.34, 34 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[2-[2-[2-[2-[2-[3-(2,5-dihydroxypyrrol-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1,1-dimethyl-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-6,8-disulfonic acid is sourced from PubChem (CID 123898061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).