3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate

C55H84BF2N9O13S2 — CID 25184641

About 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate

3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate (PubChem CID 25184641) has the molecular formula C55H84BF2N9O13S2 and a molecular weight of 1192.27 g/mol. Its IUPAC name is 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate
• PubChem CID: 25184641
• Molecular Formula: C55H84BF2N9O13S2
• Molecular Weight: 1192.27 g/mol
• Exact Mass: 1191.57
• IUPAC Name: 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate
• SMILES: CN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)CCc1cc(CCCS(=O)(=O)[O-])c2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=C(CCCS(=O)(=O)[O-])C1=C2
• InChI: InChI=1S/C55H84BF2N9O13S2/c1-62(32-15-9-12-26-53(71)80-65-51(69)29-30-52(65)70)33-31-59-54(72)45(24-13-16-34-66(2,3)4)61-55(73)46(25-14-17-35-67(5,6)7)60-50(68)28-27-44-38-42(22-18-36-81(74,75)76)48-40-49-43(23-19-37-82(77,78)79)39-47(41-20-10-8-11-21-41)64(49)56(57,58)63(44)48/h8,10-11,20-21,38-40,45-46H,9,12-19,22-37H2,1-7H3,(H3-2,59,60,61,68,72,73,74,75,76,77,78,79)
• InChIKey: DCPOEBWMBXXKMJ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 276.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.27
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate?

The IUPAC name of 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate (CID 25184641) is 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate?

The canonical SMILES for 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate is CN(CCCCCC(=O)ON1C(=O)CCC1=O)CCNC(=O)C(CCCC[N+](C)(C)C)NC(=O)C(CCCC[N+](C)(C)C)NC(=O)CCc1cc(CCCS(=O)(=O)[O-])c2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=C(CCCS(=O)(=O)[O-])C1=C2.

What is the InChIKey of 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate?

The InChIKey is DCPOEBWMBXXKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H84BF2N9O13S2/c1-62(32-15-9-12-26-53(71)80-65-51(69)29-30-52(65)70)33-31-59-54(72)45(24-13-16-34-66(2,3)4)61-55(73)46(25-14-17-35-67(5,6)7)60-50(68)28-27-44-38-42(22-18-36-81(74,75)76)48-40-49-43(23-19-37-82(77,78)79)39-47(41-20-10-8-11-21-41)64(49)56(57,58)63(44)48/h8,10-11,20-21,38-40,45-46H,9,12-19,22-37H2,1-7H3,(H3-2,59,60,61,68,72,73,74,75,76,77,78,79).

What are the key properties of 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate?

3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate has a molecular weight of 1192.27 g/mol, XLogP of 3.18, 36 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[12-[3-[[1-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-3-oxopropyl]-2,2-difluoro-4-phenyl-10-(3-sulfonatopropyl)-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-6-yl]propane-1-sulfonate is sourced from PubChem (CID 25184641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).