[5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium

C47H60BF2N6O10S2+ — CID 59523346

About [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium

[5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 59523346) has the molecular formula C47H60BF2N6O10S2+ and a molecular weight of 981.97 g/mol. Its IUPAC name is [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 59523346
• Molecular Formula: C47H60BF2N6O10S2+
• Molecular Weight: 981.97 g/mol
• Exact Mass: 981.39
• IUPAC Name: [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium
• SMILES: Cc1cc(/C=C/c2ccc(OCCCC(=O)NC(CCCC[N+](C)(C)C)C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)cc2)n2c1C=C1C(CCCSOOO)=CC(c3cccs3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C47H59BF2N6O10S2/c1-33-30-36(53-39(33)32-40-35(12-10-29-68-66-65-62)31-41(42-14-11-28-67-42)54(40)48(53,49)50)20-17-34-18-21-37(22-19-34)63-27-9-15-43(57)52-38(13-6-8-26-56(2,3)4)47(61)51-25-7-5-16-46(60)64-55-44(58)23-24-45(55)59/h11,14,17-22,28,30-32,38H,5-10,12-13,15-16,23-27,29H2,1-4H3,(H2-,51,52,57,61,62)/p+1/b20-17+
• InChIKey: REEXFJOKROXDMJ-LVZFUZTISA-O
• XLogP: 7.31
• TPSA: 177.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.97
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium (CID 59523346) is [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium is Cc1cc(/C=C/c2ccc(OCCCC(=O)NC(CCCC[N+](C)(C)C)C(=O)NCCCCC(=O)ON3C(=O)CCC3=O)cc2)n2c1C=C1C(CCCSOOO)=CC(c3cccs3)=[N+]1[B-]2(F)F.

What is the InChIKey of [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is REEXFJOKROXDMJ-LVZFUZTISA-O. The full InChI is InChI=1S/C47H59BF2N6O10S2/c1-33-30-36(53-39(33)32-40-35(12-10-29-68-66-65-62)31-41(42-14-11-28-67-42)54(40)48(53,49)50)20-17-34-18-21-37(22-19-34)63-27-9-15-43(57)52-38(13-6-8-26-56(2,3)4)47(61)51-25-7-5-16-46(60)64-55-44(58)23-24-45(55)59/h11,14,17-22,28,30-32,38H,5-10,12-13,15-16,23-27,29H2,1-4H3,(H2-,51,52,57,61,62)/p+1/b20-17+.

What are the key properties of [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium?

[5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 981.97 g/mol, XLogP of 7.31, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[4-[(E)-2-[2,2-difluoro-6-methyl-12-thiophen-2-yl-10-[3-(trioxidanylsulfanyl)propyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]butanoylamino]-6-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 59523346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).