3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid

C45H57N4O15S4+ — CID 59399941

About 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59399941) has the molecular formula C45H57N4O15S4+ and a molecular weight of 1022.23 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 59399941
• Molecular Formula: C45H57N4O15S4+
• Molecular Weight: 1022.23 g/mol
• Exact Mass: 1021.27
• IUPAC Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CN(CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1\C=C(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(SOOO)cc4C3(C)C)CCC1)N2CCCSOOO
• InChI: InChI=1S/C45H56N4O15S4/c1-44(2)35-29-33(66-64-62-54)15-17-37(35)48(25-9-27-67(55,56)57)39(44)19-13-31-10-6-11-32(28-31)14-20-40-45(3,4)36-30-34(16-18-38(36)47(40)24-8-26-65-63-61-53)68(58,59)46(5)23-7-12-43(52)60-49-41(50)21-22-42(49)51/h13-20,28-30H,6-12,21-27H2,1-5H3,(H2-,53,54,55,56,57)/p+1
• InChIKey: LILXNDPFZSKTNG-UHFFFAOYSA-O
• XLogP: 7.51
• TPSA: 239.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.23
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid (CID 59399941) is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid is CN(CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1\C=C(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(SOOO)cc4C3(C)C)CCC1)N2CCCSOOO.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is LILXNDPFZSKTNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H56N4O15S4/c1-44(2)35-29-33(66-64-62-54)15-17-37(35)48(25-9-27-67(55,56)57)39(44)19-13-31-10-6-11-32(28-31)14-20-40-45(3,4)36-30-34(16-18-38(36)47(40)24-8-26-65-63-61-53)68(58,59)46(5)23-7-12-43(52)60-49-41(50)21-22-42(49)51/h13-20,28-30H,6-12,21-27H2,1-5H3,(H2-,53,54,55,56,57)/p+1.

What are the key properties of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 1022.23 g/mol, XLogP of 7.51, 23 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59399941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).