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

C49H60N3O18S5+ — CID 89412681

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

6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (PubChem CID 89412681) has the molecular formula C49H60N3O18S5+ and a molecular weight of 1139.36 g/mol. Its IUPAC name is 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• PubChem CID: 89412681
• Molecular Formula: C49H60N3O18S5+
• Molecular Weight: 1139.36 g/mol
• Exact Mass: 1138.25
• IUPAC Name: 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid
• SMILES: COCCNS(=O)(=O)c1cc(S(=O)(=O)O)cc2c3c(ccc12)N(CCOC)/C(=C/C=C/C=C/C=C/C1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C49H59N3O18S5/c1-48(2)43(51(24-13-9-12-17-45(53)54)39-20-19-36-37(46(39)48)29-34(74(63,64)65)32-42(36)75(66,67)68)15-10-7-6-8-11-16-44-49(3,22-14-28-71(55,56)57)47-38-30-33(73(60,61)62)31-41(72(58,59)50-23-26-69-4)35(38)18-21-40(47)52(44)25-27-70-5/h6-8,10-11,15-16,18-21,29-32,50H,9,12-14,17,22-28H2,1-5H3,(H4-,53,54,55,56,57,60,61,62,63,64,65,66,67,68)/p+1
• InChIKey: OMKPPMVECHYADM-UHFFFAOYSA-O
• XLogP: 6.32
• TPSA: 325.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.36
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid (CID 89412681) is 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid.

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

The canonical SMILES for 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is COCCNS(=O)(=O)c1cc(S(=O)(=O)O)cc2c3c(ccc12)N(CCOC)/C(=C/C=C/C=C/C=C/C1=[N+](CCCCCC(=O)O)c2ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c2C1(C)C)C3(C)CCCS(=O)(=O)O.

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

The InChIKey is OMKPPMVECHYADM-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H59N3O18S5/c1-48(2)43(51(24-13-9-12-17-45(53)54)39-20-19-36-37(46(39)48)29-34(74(63,64)65)32-42(36)75(66,67)68)15-10-7-6-8-11-16-44-49(3,22-14-28-71(55,56)57)47-38-30-33(73(60,61)62)31-41(72(58,59)50-23-26-69-4)35(38)18-21-40(47)52(44)25-27-70-5/h6-8,10-11,15-16,18-21,29-32,50H,9,12-14,17,22-28H2,1-5H3,(H4-,53,54,55,56,57,60,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid?

6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid has a molecular weight of 1139.36 g/mol, XLogP of 6.32, 25 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(1E,3E,5E,7E)-7-[3-(2-methoxyethyl)-6-(2-methoxyethylsulfamoyl)-1-methyl-8-sulfo-1-(3-sulfopropyl)benzo[e]indol-2-ylidene]hepta-1,3,5-trienyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-3-yl]hexanoic acid is sourced from PubChem (CID 89412681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).