6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

C53H67N2O21S5+ — CID 123429071

About 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid

6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 123429071) has the molecular formula C53H67N2O21S5+ and a molecular weight of 1228.45 g/mol. Its IUPAC name is 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 123429071
• Molecular Formula: C53H67N2O21S5+
• Molecular Weight: 1228.45 g/mol
• Exact Mass: 1227.28
• IUPAC Name: 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C53H66N2O21S5/c1-5-54-43-20-18-39-41(33-37(78(61,62)63)35-45(39)80(67,68)69)50(43)52(2,22-14-32-77(58,59)60)47(54)15-10-7-6-8-11-16-48-53(3,23-25-74-28-29-76-31-30-75-27-26-73-4)51-42-34-38(79(64,65)66)36-46(81(70,71)72)40(42)19-21-44(51)55(48)24-13-9-12-17-49(56)57/h6-8,10-11,15-16,18-21,33-36H,5,9,12-14,17,22-32H2,1-4H3,(H5-,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p+1
• InChIKey: DFNUKNLHTILTAH-UHFFFAOYSA-O
• XLogP: 7.09
• TPSA: 352.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1228.45
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 123429071) is 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOCCOCCOCCOC)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

The InChIKey is DFNUKNLHTILTAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H66N2O21S5/c1-5-54-43-20-18-39-41(33-37(78(61,62)63)35-45(39)80(67,68)69)50(43)52(2,22-14-32-77(58,59)60)47(54)15-10-7-6-8-11-16-48-53(3,23-25-74-28-29-76-31-30-75-27-26-73-4)51-42-34-38(79(64,65)66)36-46(81(70,71)72)40(42)19-21-44(51)55(48)24-13-9-12-17-49(56)57/h6-8,10-11,15-16,18-21,33-36H,5,9,12-14,17,22-32H2,1-4H3,(H5-,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72)/p+1.

What are the key properties of 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1228.45 g/mol, XLogP of 7.09, 31 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[3-ethyl-1-methyl-6,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 123429071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).