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

C54H69N2O22S5+ — CID 121421949

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

6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 121421949) has the molecular formula C54H69N2O22S5+ and a molecular weight of 1258.47 g/mol. Its IUPAC name is 6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 121421949
• Molecular Formula: C54H69N2O22S5+
• Molecular Weight: 1258.47 g/mol
• Exact Mass: 1257.29
• IUPAC Name: 6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic 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+](CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21
• InChI: InChI=1S/C54H68N2O22S5/c1-53(21-13-33-79(59,60)61)48(56(24-26-74-3)45-37-47(83(71,72)73)40-18-17-38(80(62,63)64)34-42(40)52(45)53)14-9-6-5-7-10-15-49-54(2,22-25-76-29-30-78-32-31-77-28-27-75-4)51-43-35-39(81(65,66)67)36-46(82(68,69)70)41(43)19-20-44(51)55(49)23-12-8-11-16-50(57)58/h5-7,9-10,14-15,17-20,34-37H,8,11-13,16,21-33H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
• InChIKey: NNMTVGLISTWIKL-UHFFFAOYSA-O
• XLogP: 6.71
• TPSA: 361.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1258.47
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 121421949) is 6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic 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+](CCCCCC(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c21.

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

The InChIKey is NNMTVGLISTWIKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H68N2O22S5/c1-53(21-13-33-79(59,60)61)48(56(24-26-74-3)45-37-47(83(71,72)73)40-18-17-38(80(62,63)64)34-42(40)52(45)53)14-9-6-5-7-10-15-49-54(2,22-25-76-29-30-78-32-31-77-28-27-75-4)51-43-35-39(81(65,66)67)36-46(82(68,69)70)41(43)19-20-44(51)55(49)23-12-8-11-16-50(57)58/h5-7,9-10,14-15,17-20,34-37H,8,11-13,16,21-33H2,1-4H3,(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-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1258.47 g/mol, XLogP of 6.71, 33 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-1-methyl-5,8-disulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1-methyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 121421949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).