2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid

C45H54N3O12S2+ — CID 89308952

About 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid

2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid (PubChem CID 89308952) has the molecular formula C45H54N3O12S2+ and a molecular weight of 893.07 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid
• PubChem CID: 89308952
• Molecular Formula: C45H54N3O12S2+
• Molecular Weight: 893.07 g/mol
• Exact Mass: 892.31
• IUPAC Name: 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid
• SMILES: COCCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H53N3O12S2/c1-30-27-32(62(55,56)57)28-34-33(30)17-19-37-43(34)45(4,5)39(47(37)23-24-59-26-25-58-6)14-10-7-9-13-38-44(2,3)35-29-31(61(52,53)54)16-18-36(35)46(38)22-12-8-11-15-42(51)60-48-40(49)20-21-41(48)50/h7,9-10,13-14,16-19,27-29H,8,11-12,15,20-26H2,1-6H3,(H-,52,53,54,55,56,57)/p+1
• InChIKey: HGHHBEODCJZBQL-UHFFFAOYSA-O
• XLogP: 6.64
• TPSA: 197.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.07
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid?

The IUPAC name of 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid (CID 89308952) is 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid?

The canonical SMILES for 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid is COCCOCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid?

The InChIKey is HGHHBEODCJZBQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H53N3O12S2/c1-30-27-32(62(55,56)57)28-34-33(30)17-19-37-43(34)45(4,5)39(47(37)23-24-59-26-25-58-6)14-10-7-9-13-38-44(2,3)35-29-31(61(52,53)54)16-18-36(35)46(38)22-12-8-11-15-42(51)60-48-40(49)20-21-41(48)50/h7,9-10,13-14,16-19,27-29H,8,11-12,15,20-26H2,1-6H3,(H-,52,53,54,55,56,57)/p+1.

What are the key properties of 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid?

2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid has a molecular weight of 893.07 g/mol, XLogP of 6.64, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-[2-(2-methoxyethoxy)ethyl]-1,1,6-trimethylbenzo[e]indol-3-ium-8-sulfonic acid is sourced from PubChem (CID 89308952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).