4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate

C51H59N3O8S — CID 58594497

About 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate

4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (PubChem CID 58594497) has the molecular formula C51H59N3O8S and a molecular weight of 874.11 g/mol. Its IUPAC name is 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
• PubChem CID: 58594497
• Molecular Formula: C51H59N3O8S
• Molecular Weight: 874.11 g/mol
• Exact Mass: 873.40
• IUPAC Name: 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
• SMILES: CCCCCc1cccc2c1N/C(=C/C=C1\CCCC(/C=C/C3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)=C1Oc1ccc(S(=O)(=O)[O-])cc1)C2(C)C
• InChI: InChI=1S/C51H59N3O8S/c1-6-7-9-16-35-17-15-21-41-48(35)52-43(50(41,2)3)30-24-36-18-14-19-37(49(36)61-38-26-28-39(29-27-38)63(58,59)60)25-31-44-51(4,5)40-20-11-12-22-42(40)53(44)34-13-8-10-23-47(57)62-54-45(55)32-33-46(54)56/h11-12,15,17,20-22,24-31H,6-10,13-14,16,18-19,23,32-34H2,1-5H3,(H,58,59,60)
• InChIKey: AYYUCAIVJKSMOA-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.11
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

The IUPAC name of 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (CID 58594497) is 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.

What is the SMILES notation for 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

The canonical SMILES for 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is CCCCCc1cccc2c1N/C(=C/C=C1\CCCC(/C=C/C3=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)=C1Oc1ccc(S(=O)(=O)[O-])cc1)C2(C)C.

What is the InChIKey of 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

The InChIKey is AYYUCAIVJKSMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N3O8S/c1-6-7-9-16-35-17-15-21-41-48(35)52-43(50(41,2)3)30-24-36-18-14-19-37(49(36)61-38-26-28-39(29-27-38)63(58,59)60)25-31-44-51(4,5)40-20-11-12-22-42(40)53(44)34-13-8-10-23-47(57)62-54-45(55)32-33-46(54)56/h11-12,15,17,20-22,24-31H,6-10,13-14,16,18-19,23,32-34H2,1-5H3,(H,58,59,60).

What are the key properties of 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate has a molecular weight of 874.11 g/mol, XLogP of 10.15, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6E)-6-[(2E)-2-(3,3-dimethyl-7-pentyl-1H-indol-2-ylidene)ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is sourced from PubChem (CID 58594497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).