3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate

C60H92BF2N10O14S2+ — CID 59523569

About 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate

3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate (PubChem CID 59523569) has the molecular formula C60H92BF2N10O14S2+ and a molecular weight of 1290.39 g/mol. Its IUPAC name is 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate
• PubChem CID: 59523569
• Molecular Formula: C60H92BF2N10O14S2+
• Molecular Weight: 1290.39 g/mol
• Exact Mass: 1289.63
• IUPAC Name: 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate
• SMILES: Cc1ccc(-c2cc(CCC[N+](C)(C)C)c3n2[B-](F)(F)[NH+]2C(=C3)C(CCCS(=O)(=O)[O-])CC2/C=C/c2ccc(OCCCC(=O)NC(CSOO[O-])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NCC[NH+](C)CCCCCC(=O)ON3C(=O)CCC3=O)cc2)[nH]1
• InChI: InChI=1S/C60H91BF2N10O14S2/c1-43-22-29-49(65-43)54-40-46(17-14-36-73(6,7)8)53-41-52-45(18-16-38-89(81,82)83)39-47(69(52)61(62,63)70(53)54)26-23-44-24-27-48(28-25-44)84-37-15-20-55(74)66-51(42-88-87-86-80)60(79)67-50(19-11-13-35-72(3,4)5)59(78)64-32-34-68(2)33-12-9-10-21-58(77)85-71-56(75)30-31-57(71)76/h22-29,40-41,45,47,50-51,65,69H,9-21,30-39,42H2,1-8H3,(H3-2,64,66,67,74,78,79,80,81,82,83)/p+1/b26-23+
• InChIKey: IUKWUQHVRKWLAC-WNAAXNPUSA-O
• XLogP: 2.00
• TPSA: 288.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.39
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate?

The IUPAC name of 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate (CID 59523569) is 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate?

The canonical SMILES for 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate is Cc1ccc(-c2cc(CCC[N+](C)(C)C)c3n2[B-](F)(F)[NH+]2C(=C3)C(CCCS(=O)(=O)[O-])CC2/C=C/c2ccc(OCCCC(=O)NC(CSOO[O-])C(=O)NC(CCCC[N+](C)(C)C)C(=O)NCC[NH+](C)CCCCCC(=O)ON3C(=O)CCC3=O)cc2)[nH]1.

What is the InChIKey of 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate?

The InChIKey is IUKWUQHVRKWLAC-WNAAXNPUSA-O. The full InChI is InChI=1S/C60H91BF2N10O14S2/c1-43-22-29-49(65-43)54-40-46(17-14-36-73(6,7)8)53-41-52-45(18-16-38-89(81,82)83)39-47(69(52)61(62,63)70(53)54)26-23-44-24-27-48(28-25-44)84-37-15-20-55(74)66-51(42-88-87-86-80)60(79)67-50(19-11-13-35-72(3,4)5)59(78)64-32-34-68(2)33-12-9-10-21-58(77)85-71-56(75)30-31-57(71)76/h22-29,40-41,45,47,50-51,65,69H,9-21,30-39,42H2,1-8H3,(H3-2,64,66,67,74,78,79,80,81,82,83)/p+1/b26-23+.

What are the key properties of 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate?

3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate has a molecular weight of 1290.39 g/mol, XLogP of 2.00, 39 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-[4-[4-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylazaniumyl]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxidoperoxysulfanyl-1-oxopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-10-[3-(trimethylazaniumyl)propyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-6-yl]propane-1-sulfonate is sourced from PubChem (CID 59523569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).