1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

C36H42N3O10S2+ — CID 173478148

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (PubChem CID 173478148) has the molecular formula C36H42N3O10S2+ and a molecular weight of 740.88 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• PubChem CID: 173478148
• Molecular Formula: C36H42N3O10S2+
• Molecular Weight: 740.88 g/mol
• Exact Mass: 740.23
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C36H41N3O10S2/c1-5-37-29(24(2)27-22-25(50(43,44)45)15-17-30(27)37)12-8-6-9-13-32-36(3,4)28-23-26(51(46,47)48)16-18-31(28)38(32)21-11-7-10-14-35(42)49-39-33(40)19-20-34(39)41/h6,8-9,12-13,15-18,22-24H,5,7,10-11,14,19-21H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
• InChIKey: GQAQBWJRIBOFKI-UHFFFAOYSA-O
• XLogP: 5.36
• TPSA: 178.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.88
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid (CID 173478148) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

The InChIKey is GQAQBWJRIBOFKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41N3O10S2/c1-5-37-29(24(2)27-22-25(50(43,44)45)15-17-30(27)37)12-8-6-9-13-32-36(3,4)28-23-26(51(46,47)48)16-18-31(28)38(32)21-11-7-10-14-35(42)49-39-33(40)19-20-34(39)41/h6,8-9,12-13,15-18,22-24H,5,7,10-11,14,19-21H2,1-4H3,(H-,43,44,45,46,47,48)/p+1.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid has a molecular weight of 740.88 g/mol, XLogP of 5.36, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[5-(1-ethyl-3-methyl-5-sulfo-3H-indol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid is sourced from PubChem (CID 173478148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).