3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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

C51H77BF2N10O14S2+2 — CID 91024311

About 3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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 91024311) has the molecular formula C51H77BF2N10O14S2+2 and a molecular weight of 1167.17 g/mol. Its IUPAC name is 3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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: 91024311
• Molecular Formula: C51H77BF2N10O14S2+2
• Molecular Weight: 1167.17 g/mol
• Exact Mass: 1166.51
• IUPAC Name: 3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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)CCc1cc(CCC[N+](C)(C)C)c2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=C(CCC[N+](C)(C)C)C1=C2
• InChI: InChI=1S/C51H75BF2N10O14S2/c1-59(26-13-9-12-20-49(69)78-62-47(67)23-24-48(62)68)27-25-55-50(70)40(34-79(72,73)74)58-46(66)33-56-51(71)41(35-80(75,76)77)57-45(65)22-21-39-30-37(18-14-28-63(2,3)4)43-32-44-38(19-15-29-64(5,6)7)31-42(36-16-10-8-11-17-36)61(44)52(53,54)60(39)43/h8,10-11,16-17,23-24,30-32,40-41H,9,12-15,18-22,25-29,33-35H2,1-7H3,(H6-2,55,56,57,58,65,66,67,68,70,71,72,73,74,75,76,77)/p+2
• InChIKey: XANAHMDIRPFFPL-UHFFFAOYSA-P
• XLogP: 0.90
• TPSA: 308.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.17
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	8
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': '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-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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 91024311) is 3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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)CCc1cc(CCC[N+](C)(C)C)c2n1[B-](F)(F)[N+]1=C(c3ccccc3)C=C(CCC[N+](C)(C)C)C1=C2.

What is the InChIKey of 3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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 XANAHMDIRPFFPL-UHFFFAOYSA-P. The full InChI is InChI=1S/C51H75BF2N10O14S2/c1-59(26-13-9-12-20-49(69)78-62-47(67)23-24-48(62)68)27-25-55-50(70)40(34-79(72,73)74)58-46(66)33-56-51(71)41(35-80(75,76)77)57-45(65)22-21-39-30-37(18-14-28-63(2,3)4)43-32-44-38(19-15-29-64(5,6)7)31-42(36-16-10-8-11-17-36)61(44)52(53,54)60(39)43/h8,10-11,16-17,23-24,30-32,40-41H,9,12-15,18-22,25-29,33-35H2,1-7H3,(H6-2,55,56,57,58,65,66,67,68,70,71,72,73,74,75,76,77)/p+2.

What are the key properties of 3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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 1167.17 g/mol, XLogP of 0.90, 32 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[[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]-3-oxopropyl]-2,2-difluoro-12-phenyl-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 91024311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).