3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate

C83H118N14O22S4 — CID 71767429

About 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate

3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate (PubChem CID 71767429) has the molecular formula C83H118N14O22S4 and a molecular weight of 1792.20 g/mol. Its IUPAC name is 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate.

Molecular Properties

• Compound Name: 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate
• PubChem CID: 71767429
• Molecular Formula: C83H118N14O22S4
• Molecular Weight: 1792.20 g/mol
• Exact Mass: 1790.74
• IUPAC Name: 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate
• SMILES: CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN(CCCC(=O)NCC(=O)Nc1ccc(CC[N+]23CC[N+](CC(N)=O)(CC2)CC3)cc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)N(C)CCCC(=O)NCC(=O)Nc4ccc(CC[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc4)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C77H106N14O16S4.3C2H4O2/c1-76(2)64-52-62(110(104,105)84(5)32-10-16-72(94)80-54-74(96)82-60-22-18-58(19-23-60)30-36-88-38-44-90(45-39-88,46-40-88)56-70(78)92)26-28-66(64)86(34-12-50-108(98,99)100)68(76)14-8-7-9-15-69-77(3,4)65-53-63(27-29-67(65)87(69)35-13-51-109(101,102)103)111(106,107)85(6)33-11-17-73(95)81-55-75(97)83-61-24-20-59(21-25-61)31-37-89-41-47-91(48-42-89,49-43-89)57-71(79)93;3*1-2(3)4/h7-9,14-15,18-29,52-53H,10-13,16-17,30-51,54-57H2,1-6H3,(H5-5,78,79,80,81,82,83,92,93,94,95,96,97,98,99,100,101,102,103);3*1H3,(H,3,4)
• InChIKey: HTTAOCRERFDOMW-UHFFFAOYSA-N
• XLogP: -1.32
• TPSA: 518.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 39
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.20
LogP ≤ 5	-1.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate?

The IUPAC name of 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate (CID 71767429) is 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate.

What is the SMILES notation for 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate?

The canonical SMILES for 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN(CCCC(=O)NCC(=O)Nc1ccc(CC[N+]23CC[N+](CC(N)=O)(CC2)CC3)cc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C1/N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)N(C)CCCC(=O)NCC(=O)Nc4ccc(CC[N+]56CC[N+](CC(N)=O)(CC5)CC6)cc4)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate?

The InChIKey is HTTAOCRERFDOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H106N14O16S4.3C2H4O2/c1-76(2)64-52-62(110(104,105)84(5)32-10-16-72(94)80-54-74(96)82-60-22-18-58(19-23-60)30-36-88-38-44-90(45-39-88,46-40-88)56-70(78)92)26-28-66(64)86(34-12-50-108(98,99)100)68(76)14-8-7-9-15-69-77(3,4)65-53-63(27-29-67(65)87(69)35-13-51-109(101,102)103)111(106,107)85(6)33-11-17-73(95)81-55-75(97)83-61-24-20-59(21-25-61)31-37-89-41-47-91(48-42-89,49-43-89)57-71(79)93;3*1-2(3)4/h7-9,14-15,18-29,52-53H,10-13,16-17,30-51,54-57H2,1-6H3,(H5-5,78,79,80,81,82,83,92,93,94,95,96,97,98,99,100,101,102,103);3*1H3,(H,3,4).

What are the key properties of 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate?

3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate has a molecular weight of 1792.20 g/mol, XLogP of -1.32, 39 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-2-[(2E,4E)-5-[5-[[4-[[2-[4-[2-[4-(2-amino-2-oxoethyl)-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]anilino]-2-oxoethyl]amino]-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate triacetate is sourced from PubChem (CID 71767429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).