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

C50H58N3O11S2- — CID 58814663

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

4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (PubChem CID 58814663) has the molecular formula C50H58N3O11S2- and a molecular weight of 941.16 g/mol. Its IUPAC name is 4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
• PubChem CID: 58814663
• Molecular Formula: C50H58N3O11S2-
• Molecular Weight: 941.16 g/mol
• Exact Mass: 940.35
• IUPAC Name: 4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
• SMILES: CC1(C)/C(=C\C=C2/CCCC(/C=C/C3[NH+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)[O-])cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C50H59N3O11S2/c1-49(2)39-17-7-9-19-41(39)51(32-11-5-6-21-47(56)64-53-45(54)30-31-46(53)55)43(49)28-22-35-15-14-16-36(48(35)63-37-24-26-38(27-25-37)66(60,61)62)23-29-44-50(3,4)40-18-8-10-20-42(40)52(44)33-12-13-34-65(57,58)59/h7-10,17-20,22-29,43H,5-6,11-16,21,30-34H2,1-4H3,(H,57,58,59)(H,60,61,62)/p-1/b28-22+,36-23+,44-29+
• InChIKey: LOIKFKBBCROAEH-NMJJLDJZSA-M
• XLogP: 6.94
• TPSA: 194.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.16
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate?

The IUPAC name of 4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate (CID 58814663) is 4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate.

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

The canonical SMILES for 4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is CC1(C)/C(=C\C=C2/CCCC(/C=C/C3[NH+](CCCCCC(=O)ON4C(=O)CCC4=O)c4ccccc4C3(C)C)=C2Oc2ccc(S(=O)(=O)[O-])cc2)N(CCCCS(=O)(=O)[O-])c2ccccc21.

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

The InChIKey is LOIKFKBBCROAEH-NMJJLDJZSA-M. The full InChI is InChI=1S/C50H59N3O11S2/c1-49(2)39-17-7-9-19-41(39)51(32-11-5-6-21-47(56)64-53-45(54)30-31-46(53)55)43(49)28-22-35-15-14-16-36(48(35)63-37-24-26-38(27-25-37)66(60,61)62)23-29-44-50(3,4)40-18-8-10-20-42(40)52(44)33-12-13-34-65(57,58)59/h7-10,17-20,22-29,43H,5-6,11-16,21,30-34H2,1-4H3,(H,57,58,59)(H,60,61,62)/p-1/b28-22+,36-23+,44-29+.

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

4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate has a molecular weight of 941.16 g/mol, XLogP of 6.94, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6E)-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate is sourced from PubChem (CID 58814663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).