[4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium

C92H130N8O16S6-2 — CID 91083196

About [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium

[4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium (PubChem CID 91083196) has the molecular formula C92H130N8O16S6-2 and a molecular weight of 1796.49 g/mol. Its IUPAC name is [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium.

Molecular Properties

• Compound Name: [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium
• PubChem CID: 91083196
• Molecular Formula: C92H130N8O16S6-2
• Molecular Weight: 1796.49 g/mol
• Exact Mass: 1794.79
• IUPAC Name: [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium
• SMILES: CCCCC[N+]1=C(C=CC2=C(N(SOO[O-])C(=O)OC(C)(C)C)C(=CC=C3N(CCCCS(=O)([O-])([O-])[N+](CC)(CC)CC)c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21.CCCCC[n+]1c(C=CC2=C(N(SOO[O-])C(=O)OC(C)(C)C)C(=CC=C3Sc4ccccc4N3CCCCS(=O)([O-])([O-])[N+](CC)(CC)CC)CC2)sc2ccccc21
• InChI: InChI=1S/C49H72N4O8S2.C43H60N4O8S4/c1-12-16-21-34-50-41-26-19-17-24-39(41)48(8,9)43(50)32-30-37-28-29-38(45(37)52(62-61-60-55)46(54)59-47(5,6)7)31-33-44-49(10,11)40-25-18-20-27-42(40)51(44)35-22-23-36-63(56,57,58)53(13-2,14-3)15-4;1-8-12-17-30-44-35-20-13-15-22-37(35)56-39(44)28-26-33-24-25-34(41(33)46(58-55-54-49)42(48)53-43(5,6)7)27-29-40-45(36-21-14-16-23-38(36)57-40)31-18-19-32-59(50,51,52)47(9-2,10-3)11-4/h17-20,24-27,30-33H,12-16,21-23,28-29,34-36H2,1-11H3,(H-2,55,56,57,58);13-16,20-23,26-29H,8-12,17-19,24-25,30-32H2,1-7H3,(H-2,49,50,51,52)/p-2
• InChIKey: YRFMEIIUYQCPOX-UHFFFAOYSA-L
• XLogP: 19.64
• TPSA: 281.87 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 40
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1796.49
LogP ≤ 5	19.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium?

The IUPAC name of [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium (CID 91083196) is [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium.

What is the SMILES notation for [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium?

The canonical SMILES for [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium is CCCCC[N+]1=C(C=CC2=C(N(SOO[O-])C(=O)OC(C)(C)C)C(=CC=C3N(CCCCS(=O)([O-])([O-])[N+](CC)(CC)CC)c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21.CCCCC[n+]1c(C=CC2=C(N(SOO[O-])C(=O)OC(C)(C)C)C(=CC=C3Sc4ccccc4N3CCCCS(=O)([O-])([O-])[N+](CC)(CC)CC)CC2)sc2ccccc21.

What is the InChIKey of [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium?

The InChIKey is YRFMEIIUYQCPOX-UHFFFAOYSA-L. The full InChI is InChI=1S/C49H72N4O8S2.C43H60N4O8S4/c1-12-16-21-34-50-41-26-19-17-24-39(41)48(8,9)43(50)32-30-37-28-29-38(45(37)52(62-61-60-55)46(54)59-47(5,6)7)31-33-44-49(10,11)40-25-18-20-27-42(40)51(44)35-22-23-36-63(56,57,58)53(13-2,14-3)15-4;1-8-12-17-30-44-35-20-13-15-22-37(35)56-39(44)28-26-33-24-25-34(41(33)46(58-55-54-49)42(48)53-43(5,6)7)27-29-40-45(36-21-14-16-23-38(36)57-40)31-18-19-32-59(50,51,52)47(9-2,10-3)11-4/h17-20,24-27,30-33H,12-16,21-23,28-29,34-36H2,1-11H3,(H-2,55,56,57,58);13-16,20-23,26-29H,8-12,17-19,24-25,30-32H2,1-7H3,(H-2,49,50,51,52)/p-2.

What are the key properties of [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium?

[4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium has a molecular weight of 1796.49 g/mol, XLogP of 19.64, 40 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[3-[2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butyl-dioxido-oxo-λ6-sulfanyl]-triethylazanium;triethyl-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl-oxidoperoxysulfanylamino]-3-[2-(3-pentyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]butyl-dioxido-oxo-λ6-sulfanyl]azanium is sourced from PubChem (CID 91083196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).