[5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium

C55H86BF2N9O13S2+2 — CID 25184642

About [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium

[5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium (PubChem CID 25184642) has the molecular formula C55H86BF2N9O13S2+2 and a molecular weight of 1194.28 g/mol. Its IUPAC name is [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 25184642
• Molecular Formula: C55H86BF2N9O13S2+2
• Molecular Weight: 1194.28 g/mol
• Exact Mass: 1193.58
• IUPAC Name: [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium
• 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)/p+2
• InChIKey: DCPOEBWMBXXKMJ-UHFFFAOYSA-P
• XLogP: 3.87
• TPSA: 270.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1194.28
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	5
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': '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 [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium (CID 25184642) is [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium 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 [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is DCPOEBWMBXXKMJ-UHFFFAOYSA-P. 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)/p+2.

What are the key properties of [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium?

[5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 1194.28 g/mol, XLogP of 3.87, 36 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-[2,2-difluoro-12-phenyl-6,10-bis(3-sulfopropyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]propanoylamino]-6-[[1-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-6-(trimethylazaniumyl)hexan-2-yl]amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 25184642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).