3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium

C58H83BF2N10O15S3+2 — CID 91581919

About 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium

3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium (PubChem CID 91581919) has the molecular formula C58H83BF2N10O15S3+2 and a molecular weight of 1305.37 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium
• PubChem CID: 91581919
• Molecular Formula: C58H83BF2N10O15S3+2
• Molecular Weight: 1305.37 g/mol
• Exact Mass: 1304.53
• IUPAC Name: 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium
• SMILES: CN(CCCCCC(=O)On1c(O)ccc1O)CCNC(=O)C(CS(=O)(=O)O)NC(=O)CNC(=O)C(CS(=O)(=O)O)NC(=O)CCCOc1ccc(C=Cc2cc(CCC[N+](C)(C)C)c3n2[B-](F)(F)[N+]2=C(c4cccs4)C=C(CCC[N+](C)(C)C)C2=C3)cc1
• InChI: InChI=1S/C58H81BF2N10O15S3/c1-66(29-10-8-9-19-56(76)86-69-54(74)26-27-55(69)75)30-28-62-57(77)46(39-88(79,80)81)65-53(73)38-63-58(78)47(40-89(82,83)84)64-52(72)18-13-33-85-45-24-21-41(22-25-45)20-23-44-35-42(15-11-31-70(2,3)4)48-37-49-43(16-12-32-71(5,6)7)36-50(51-17-14-34-87-51)68(49)59(60,61)67(44)48/h14,17,20-27,34-37,46-47H,8-13,15-16,18-19,28-33,38-40H2,1-7H3,(H6-2,62,63,64,65,72,73,74,75,77,78,79,80,81,82,83,84)/p+2
• InChIKey: HVHIZFAMNONGGF-UHFFFAOYSA-P
• XLogP: 3.36
• TPSA: 317.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.37
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium?

The IUPAC name of 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium (CID 91581919) is 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium is CN(CCCCCC(=O)On1c(O)ccc1O)CCNC(=O)C(CS(=O)(=O)O)NC(=O)CNC(=O)C(CS(=O)(=O)O)NC(=O)CCCOc1ccc(C=Cc2cc(CCC[N+](C)(C)C)c3n2[B-](F)(F)[N+]2=C(c4cccs4)C=C(CCC[N+](C)(C)C)C2=C3)cc1.

What is the InChIKey of 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium?

The InChIKey is HVHIZFAMNONGGF-UHFFFAOYSA-P. The full InChI is InChI=1S/C58H81BF2N10O15S3/c1-66(29-10-8-9-19-56(76)86-69-54(74)26-27-55(69)75)30-28-62-57(77)46(39-88(79,80)81)65-53(73)38-63-58(78)47(40-89(82,83)84)64-52(72)18-13-33-85-45-24-21-41(22-25-45)20-23-44-35-42(15-11-31-70(2,3)4)48-37-49-43(16-12-32-71(5,6)7)36-50(51-17-14-34-87-51)68(49)59(60,61)67(44)48/h14,17,20-27,34-37,46-47H,8-13,15-16,18-19,28-33,38-40H2,1-7H3,(H6-2,62,63,64,65,72,73,74,75,77,78,79,80,81,82,83,84)/p+2.

What are the key properties of 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium?

3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium has a molecular weight of 1305.37 g/mol, XLogP of 3.36, 36 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[4-[[1-[[2-[[1-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-1-oxo-3-sulfopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-4-oxobutoxy]phenyl]ethenyl]-2,2-difluoro-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-6-yl]propyl-trimethylazanium is sourced from PubChem (CID 91581919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).