2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid

C56H67N4O17S6+ — CID 59400039

About 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid

2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid (PubChem CID 59400039) has the molecular formula C56H67N4O17S6+ and a molecular weight of 1260.56 g/mol. Its IUPAC name is 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid
• PubChem CID: 59400039
• Molecular Formula: C56H67N4O17S6+
• Molecular Weight: 1260.56 g/mol
• Exact Mass: 1259.28
• IUPAC Name: 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid
• SMILES: CN(CCCC(=O)CN1C(=O)CCC1=O)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCSOOO)/C(=C/C=C1\CCCC(/C=C/C2=[N+](CCCSOOO)c4ccc5c(SOOO)cccc5c4C2(C)C)=C1SCCS(=O)(=O)O)C3(C)C
• InChI: InChI=1S/C56H66N4O17S6/c1-55(2)48(58(30-10-32-79-75-72-64)44-23-21-40-42(52(44)55)15-7-17-46(40)81-77-74-66)25-19-37-12-6-13-38(54(37)78-34-35-82(67,68)69)20-26-49-56(3,4)53-43-16-8-18-47(41(43)22-24-45(53)59(49)31-11-33-80-76-73-65)83(70,71)57(5)29-9-14-39(61)36-60-50(62)27-28-51(60)63/h7-8,15-26H,6,9-14,27-36H2,1-5H3,(H3-,64,65,66,67,68,69)/p+1
• InChIKey: AOXKXMUGACDYFU-UHFFFAOYSA-O
• XLogP: 11.06
• TPSA: 268.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1260.56
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid?

The IUPAC name of 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid (CID 59400039) is 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid.

What is the SMILES notation for 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid?

The canonical SMILES for 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid is CN(CCCC(=O)CN1C(=O)CCC1=O)S(=O)(=O)c1cccc2c3c(ccc12)N(CCCSOOO)/C(=C/C=C1\CCCC(/C=C/C2=[N+](CCCSOOO)c4ccc5c(SOOO)cccc5c4C2(C)C)=C1SCCS(=O)(=O)O)C3(C)C.

What is the InChIKey of 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid?

The InChIKey is AOXKXMUGACDYFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H66N4O17S6/c1-55(2)48(58(30-10-32-79-75-72-64)44-23-21-40-42(52(44)55)15-7-17-46(40)81-77-74-66)25-19-37-12-6-13-38(54(37)78-34-35-82(67,68)69)20-26-49-56(3,4)53-43-16-8-18-47(41(43)22-24-45(53)59(49)31-11-33-80-76-73-65)83(70,71)57(5)29-9-14-39(61)36-60-50(62)27-28-51(60)63/h7-8,15-26H,6,9-14,27-36H2,1-5H3,(H3-,64,65,66,67,68,69)/p+1.

What are the key properties of 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid?

2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid has a molecular weight of 1260.56 g/mol, XLogP of 11.06, 30 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6E)-2-[(E)-2-[1,1-dimethyl-6-(trioxidanylsulfanyl)-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[6-[[5-(2,5-dioxopyrrolidin-1-yl)-4-oxopentyl]-methylsulfamoyl]-1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]sulfanylethanesulfonic acid is sourced from PubChem (CID 59400039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).