6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid

C46H53N2O16S4+ — CID 123534424

About 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid

6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid (PubChem CID 123534424) has the molecular formula C46H53N2O16S4+ and a molecular weight of 1018.20 g/mol. Its IUPAC name is 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 123534424
• Molecular Formula: C46H53N2O16S4+
• Molecular Weight: 1018.20 g/mol
• Exact Mass: 1017.23
• IUPAC Name: 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid
• SMILES: COCC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H52N2O16S4/c1-45(2)40(48(23-25-64-5)36-19-17-32-34(43(36)45)26-30(65(51,52)53)28-38(32)67(57,58)59)14-10-7-6-8-11-15-41-46(3,21-24-63-4)44-35-27-31(66(54,55)56)29-39(68(60,61)62)33(35)18-20-37(44)47(41)22-13-9-12-16-42(49)50/h6-8,10-11,14-15,17-20,26-29H,9,12-13,16,21-25H2,1-5H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: IYWUTEHOPKMKNJ-UHFFFAOYSA-O
• XLogP: 7.01
• TPSA: 279.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.20
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid (CID 123534424) is 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid is COCC[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)CCOC)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

The InChIKey is IYWUTEHOPKMKNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H52N2O16S4/c1-45(2)40(48(23-25-64-5)36-19-17-32-34(43(36)45)26-30(65(51,52)53)28-38(32)67(57,58)59)14-10-7-6-8-11-15-41-46(3,21-24-63-4)44-35-27-31(66(54,55)56)29-39(68(60,61)62)33(35)18-20-37(44)47(41)22-13-9-12-16-42(49)50/h6-8,10-11,14-15,17-20,26-29H,9,12-13,16,21-25H2,1-5H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid?

6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 1018.20 g/mol, XLogP of 7.01, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2-methoxyethyl)-2-[7-[3-(2-methoxyethyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1-methyl-6,8-disulfobenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 123534424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).