[5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium

C46H67BF2N6O6+2 — CID 147731513

About [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium

[5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium (PubChem CID 147731513) has the molecular formula C46H67BF2N6O6+2 and a molecular weight of 848.89 g/mol. Its IUPAC name is [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium.

Molecular Properties

• Compound Name: [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium
• PubChem CID: 147731513
• Molecular Formula: C46H67BF2N6O6+2
• Molecular Weight: 848.89 g/mol
• Exact Mass: 848.52
• IUPAC Name: [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium
• SMILES: CCCCC1=CC(c2ccccc2)=[N+]2C1=Cc1c(C)cc(CCC(=O)NC(CCCC[N+](C)(C)C)C(=O)CCC[NH+](C)CCCCCC(=O)ON3C(=O)CCC3=O)n1[B-]2(F)F
• InChI: InChI=1S/C46H65BF2N6O6/c1-7-8-18-36-32-40(35-19-11-9-12-20-35)53-41(36)33-39-34(2)31-37(52(39)47(53,48)49)24-25-43(57)50-38(21-14-16-30-55(4,5)6)42(56)22-17-29-51(3)28-15-10-13-23-46(60)61-54-44(58)26-27-45(54)59/h9,11-12,19-20,31-33,38H,7-8,10,13-18,21-30H2,1-6H3/p+2
• InChIKey: GYNCJFFGPBPHBD-UHFFFAOYSA-P
• XLogP: 5.33
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.89
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium?

The IUPAC name of [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium (CID 147731513) is [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium.

What is the SMILES notation for [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium?

The canonical SMILES for [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium is CCCCC1=CC(c2ccccc2)=[N+]2C1=Cc1c(C)cc(CCC(=O)NC(CCCC[N+](C)(C)C)C(=O)CCC[NH+](C)CCCCCC(=O)ON3C(=O)CCC3=O)n1[B-]2(F)F.

What is the InChIKey of [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium?

The InChIKey is GYNCJFFGPBPHBD-UHFFFAOYSA-P. The full InChI is InChI=1S/C46H65BF2N6O6/c1-7-8-18-36-32-40(35-19-11-9-12-20-35)53-41(36)33-39-34(2)31-37(52(39)47(53,48)49)24-25-43(57)50-38(21-14-16-30-55(4,5)6)42(56)22-17-29-51(3)28-15-10-13-23-46(60)61-54-44(58)26-27-45(54)59/h9,11-12,19-20,31-33,38H,7-8,10,13-18,21-30H2,1-6H3/p+2.

What are the key properties of [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium?

[5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium has a molecular weight of 848.89 g/mol, XLogP of 5.33, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(10-butyl-2,2-difluoro-6-methyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl)propanoylamino]-9-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]-6-oxononyl]-trimethylazanium is sourced from PubChem (CID 147731513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).