6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid

C54H71N2O23S5+ — CID 89407253

About 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid

6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid (PubChem CID 89407253) has the molecular formula C54H71N2O23S5+ and a molecular weight of 1276.49 g/mol. Its IUPAC name is 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 89407253
• Molecular Formula: C54H71N2O23S5+
• Molecular Weight: 1276.49 g/mol
• Exact Mass: 1275.30
• IUPAC Name: 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
• SMILES: COCCOCCOCCOCCC1(C)/C(=C\C=C\C=C\C2=[N+](CCOCCOC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C54H70N2O23S5/c1-53(19-11-33-80(59,60)61)48(56(22-24-77-27-25-74-3)45-18-16-40-42(51(45)53)34-38(81(62,63)64)36-46(40)83(68,69)70)12-7-5-8-13-49-54(2,20-23-76-29-30-79-32-31-78-28-26-75-4)52-43-35-39(82(65,66)67)37-47(84(71,72)73)41(43)15-17-44(52)55(49)21-10-6-9-14-50(57)58/h5,7-8,12-13,15-18,34-37H,6,9-11,14,19-33H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
• InChIKey: ARPHCGAEIKAVDK-UHFFFAOYSA-O
• XLogP: 6.17
• TPSA: 370.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1276.49
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

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 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid (CID 89407253) is 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid is COCCOCCOCCOCCC1(C)/C(=C\C=C\C=C\C2=[N+](CCOCCOC)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

What is the InChIKey of 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

The InChIKey is ARPHCGAEIKAVDK-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H70N2O23S5/c1-53(19-11-33-80(59,60)61)48(56(22-24-77-27-25-74-3)45-18-16-40-42(51(45)53)34-38(81(62,63)64)36-46(40)83(68,69)70)12-7-5-8-13-49-54(2,20-23-76-29-30-79-32-31-78-28-26-75-4)52-43-35-39(82(65,66)67)37-47(84(71,72)73)41(43)15-17-44(52)55(49)21-10-6-9-14-50(57)58/h5,7-8,12-13,15-18,34-37H,6,9-11,14,19-33H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1.

What are the key properties of 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 1276.49 g/mol, XLogP of 6.17, 35 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4E)-5-[3-[2-(2-methoxyethoxy)ethyl]-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 89407253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).