[5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium

C60H92BF2N10O14S2+ — CID 91445885

About [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium

[5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium (PubChem CID 91445885) has the molecular formula C60H92BF2N10O14S2+ and a molecular weight of 1290.39 g/mol. Its IUPAC name is [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 91445885
• Molecular Formula: C60H92BF2N10O14S2+
• Molecular Weight: 1290.39 g/mol
• Exact Mass: 1289.63
• IUPAC Name: [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium
• SMILES: Cc1ccc(-c2cc(CCC[N+](C)(C)C)c3n2[B-](F)(F)N2C(=C3)C(CCCS(=O)(=O)O)CC2C=Cc2ccc(OCCCC(=O)NC(CSOOO)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NCCN(C)CCCCCC(=O)On3c(O)ccc3O)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/h22-31,40-41,45,47,50-51,65H,9-21,32-39,42H2,1-8H3,(H6-,64,66,67,74,75,76,78,79,80,81,82,83)/p+1
• InChIKey: WDLKIOCCYFAJKM-UHFFFAOYSA-O
• XLogP: 6.63
• TPSA: 288.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1290.39
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium (CID 91445885) is [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium is Cc1ccc(-c2cc(CCC[N+](C)(C)C)c3n2[B-](F)(F)N2C(=C3)C(CCCS(=O)(=O)O)CC2C=Cc2ccc(OCCCC(=O)NC(CSOOO)C(=O)NC(CCCC[N+](C)(C)C)C(=O)NCCN(C)CCCCCC(=O)On3c(O)ccc3O)cc2)[nH]1.

What is the InChIKey of [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium?

The InChIKey is WDLKIOCCYFAJKM-UHFFFAOYSA-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/h22-31,40-41,45,47,50-51,65H,9-21,32-39,42H2,1-8H3,(H6-,64,66,67,74,75,76,78,79,80,81,82,83)/p+1.

What are the key properties of [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium?

[5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium has a molecular weight of 1290.39 g/mol, XLogP of 6.63, 39 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2-[4-[4-[2-[2,2-difluoro-12-(5-methyl-1H-pyrrol-2-yl)-6-(3-sulfopropyl)-10-[3-(trimethylazaniumyl)propyl]-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-7,9,11-trien-4-yl]ethenyl]phenoxy]butanoylamino]-3-(trioxidanylsulfanyl)propanoyl]amino]-6-[2-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-methylamino]ethylamino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 91445885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).