2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)

C92H117N9O28S8+2 — CID 158808465

About 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)

2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide) (PubChem CID 158808465) has the molecular formula C92H117N9O28S8+2 and a molecular weight of 2053.52 g/mol. Its IUPAC name is 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)
• PubChem CID: 158808465
• Molecular Formula: C92H117N9O28S8+2
• Molecular Weight: 2053.52 g/mol
• Exact Mass: 2051.58
• IUPAC Name: 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)
• SMILES: CCCCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CCC)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.CCCCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CCC)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C48H59N5O9S2.C44H56N4O7S2.4O3S/c1-5-7-29-51-37-16-11-10-15-36(37)47(3,4)40(51)22-20-34-31-35(21-25-43-52(28-6-2)38-17-12-13-18-39(38)63-43)33-48(32-34,46(58)50-27-30-64(59,60)61)45(57)49-26-14-8-9-19-44(56)62-53-41(54)23-24-42(53)55;1-5-7-27-47-35-16-11-10-15-34(35)43(3,4)38(47)22-20-32-29-33(21-23-39-48(26-6-2)36-17-12-13-18-37(36)56-39)31-44(30-32,42(52)46-25-28-57(53,54)55)41(51)45-24-14-8-9-19-40(49)50;4*1-4(2)3/h10-13,15-18,20-22,25,31H,5-9,14,19,23-24,26-30,32-33H2,1-4H3,(H2-,49,50,57,58,59,60,61);10-13,15-18,20-23,29H,5-9,14,19,24-28,30-31H2,1-4H3,(H3-,45,46,49,50,51,52,53,54,55);;;;/p+2
• InChIKey: CYYHDZUEVWVHMX-UHFFFAOYSA-P
• XLogP: 10.49
• TPSA: 545.20 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 39
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2053.52
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)?

The IUPAC name of 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide) (CID 158808465) is 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide).

What is the SMILES notation for 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)?

The canonical SMILES for 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide) is CCCCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CCC)CC(C(=O)NCCCCCC(=O)O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.CCCCN1C(=CC=C2C=C(C=Cc3sc4ccccc4[n+]3CCC)CC(C(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)(C(=O)NCCS(=O)(=O)O)C2)C(C)(C)c2ccccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)?

The InChIKey is CYYHDZUEVWVHMX-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H59N5O9S2.C44H56N4O7S2.4O3S/c1-5-7-29-51-37-16-11-10-15-36(37)47(3,4)40(51)22-20-34-31-35(21-25-43-52(28-6-2)38-17-12-13-18-39(38)63-43)33-48(32-34,46(58)50-27-30-64(59,60)61)45(57)49-26-14-8-9-19-44(56)62-53-41(54)23-24-42(53)55;1-5-7-27-47-35-16-11-10-15-34(35)43(3,4)38(47)22-20-32-29-33(21-23-39-48(26-6-2)36-17-12-13-18-37(36)56-39)31-44(30-32,42(52)46-25-28-57(53,54)55)41(51)45-24-14-8-9-19-40(49)50;4*1-4(2)3/h10-13,15-18,20-22,25,31H,5-9,14,19,23-24,26-30,32-33H2,1-4H3,(H2-,49,50,57,58,59,60,61);10-13,15-18,20-23,29H,5-9,14,19,24-28,30-31H2,1-4H3,(H3-,45,46,49,50,51,52,53,54,55);;;;/p+2.

What are the key properties of 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide)?

2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide) has a molecular weight of 2053.52 g/mol, XLogP of 10.49, 39 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-1-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclohex-3-ene-1-carbonyl]amino]ethanesulfonic acid;6-[[5-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-3-[2-(3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-1-(2-sulfoethylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]hexanoic acid;tetrakis(sulfur trioxide) is sourced from PubChem (CID 158808465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).