[5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium

C58H84BF2N9O14S3+2 — CID 25184297

About [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium

[5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium (PubChem CID 25184297) has the molecular formula C58H84BF2N9O14S3+2 and a molecular weight of 1276.37 g/mol. Its IUPAC name is [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 25184297
• Molecular Formula: C58H84BF2N9O14S3+2
• Molecular Weight: 1276.37 g/mol
• Exact Mass: 1275.54
• IUPAC Name: [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium
• SMILES: C[N+](C)(C)CCCCC(NC(=O)C(CS(=O)(=O)O)NC(=O)CCCOc1ccc(/C=C/c2cc(CCCS(=O)(=O)O)c3n2[B-](F)(F)[N+]2=C(c4cccs4)C=C(CCC[N+](C)(C)C)C2=C3)cc1)C(=O)NCCNCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C58H82BF2N9O14S3/c1-69(2,3)33-11-9-18-47(57(75)63-32-31-62-30-10-7-8-21-56(74)84-68-54(72)28-29-55(68)73)65-58(76)48(41-87(80,81)82)64-53(71)20-13-35-83-46-26-23-42(24-27-46)22-25-45-38-43(17-15-37-86(77,78)79)49-40-50-44(16-12-34-70(4,5)6)39-51(52-19-14-36-85-52)67(50)59(60,61)66(45)49/h14,19,22-27,36,38-40,47-48,62H,7-13,15-18,20-21,28-35,37,41H2,1-6H3,(H3-2,63,64,65,71,75,76,77,78,79,80,81,82)/p+2/b25-22+
• InChIKey: XQAAYSCQEZPZPB-YYDJUVGSSA-P
• XLogP: 4.81
• TPSA: 288.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.37
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	6
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 [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium (CID 25184297) is [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium is C[N+](C)(C)CCCCC(NC(=O)C(CS(=O)(=O)O)NC(=O)CCCOc1ccc(/C=C/c2cc(CCCS(=O)(=O)O)c3n2[B-](F)(F)[N+]2=C(c4cccs4)C=C(CCC[N+](C)(C)C)C2=C3)cc1)C(=O)NCCNCCCCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium?

The InChIKey is XQAAYSCQEZPZPB-YYDJUVGSSA-P. The full InChI is InChI=1S/C58H82BF2N9O14S3/c1-69(2,3)33-11-9-18-47(57(75)63-32-31-62-30-10-7-8-21-56(74)84-68-54(72)28-29-55(68)73)65-58(76)48(41-87(80,81)82)64-53(71)20-13-35-83-46-26-23-42(24-27-46)22-25-45-38-43(17-15-37-86(77,78)79)49-40-50-44(16-12-34-70(4,5)6)39-51(52-19-14-36-85-52)67(50)59(60,61)66(45)49/h14,19,22-27,36,38-40,47-48,62H,7-13,15-18,20-21,28-35,37,41H2,1-6H3,(H3-2,63,64,65,71,75,76,77,78,79,80,81,82)/p+2/b25-22+.

What are the key properties of [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium?

[5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium has a molecular weight of 1276.37 g/mol, XLogP of 4.81, 37 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[4-[4-[(E)-2-[2,2-difluoro-6-(3-sulfopropyl)-12-thiophen-2-yl-10-[3-(trimethylazaniumyl)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]-3-sulfopropanoyl]amino]-6-[2-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]amino]ethylamino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 25184297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).