6-[2-[7-[3-(2-methoxyethyl)-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

C46H53N2O15S4+ — CID 123562166

About 6-[2-[7-[3-(2-methoxyethyl)-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-[7-[3-(2-methoxyethyl)-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 123562166) has the molecular formula C46H53N2O15S4+ and a molecular weight of 1002.20 g/mol. Its IUPAC name is 6-[2-[7-[3-(2-methoxyethyl)-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-[7-[3-(2-methoxyethyl)-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: 123562166
• Molecular Formula: C46H53N2O15S4+
• Molecular Weight: 1002.20 g/mol
• Exact Mass: 1001.23
• IUPAC Name: 6-[2-[7-[3-(2-methoxyethyl)-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: COCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C46H52N2O15S4/c1-45(2)40(47(24-12-8-11-16-42(49)50)37-22-20-34-36(43(37)45)29-33(66(57,58)59)30-39(34)67(60,61)62)14-9-6-5-7-10-15-41-46(3,23-13-27-64(51,52)53)44-35-28-32(65(54,55)56)19-17-31(35)18-21-38(44)48(41)25-26-63-4/h5-7,9-10,14-15,17-22,28-30H,8,11-13,16,23-27H2,1-4H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: MVZWCGDDWCKZJN-UHFFFAOYSA-O
• XLogP: 7.40
• TPSA: 270.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.20
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(2-methoxyethyl)-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-[7-[3-(2-methoxyethyl)-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 123562166) is 6-[2-[7-[3-(2-methoxyethyl)-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-[7-[3-(2-methoxyethyl)-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-[7-[3-(2-methoxyethyl)-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 COCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(CCCS(=O)(=O)O)c2c1ccc1ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[7-[3-(2-methoxyethyl)-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 MVZWCGDDWCKZJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H52N2O15S4/c1-45(2)40(47(24-12-8-11-16-42(49)50)37-22-20-34-36(43(37)45)29-33(66(57,58)59)30-39(34)67(60,61)62)14-9-6-5-7-10-15-41-46(3,23-13-27-64(51,52)53)44-35-28-32(65(54,55)56)19-17-31(35)18-21-38(44)48(41)25-26-63-4/h5-7,9-10,14-15,17-22,28-30H,8,11-13,16,23-27H2,1-4H3,(H4-,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 6-[2-[7-[3-(2-methoxyethyl)-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-[7-[3-(2-methoxyethyl)-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 1002.20 g/mol, XLogP of 7.40, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[3-(2-methoxyethyl)-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 123562166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).