8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid

C70H91F4N8O25S4+ — CID 146767134

About 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid

8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid (PubChem CID 146767134) has the molecular formula C70H91F4N8O25S4+ and a molecular weight of 1648.79 g/mol. Its IUPAC name is 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid.

Molecular Properties

• Compound Name: 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid
• PubChem CID: 146767134
• Molecular Formula: C70H91F4N8O25S4+
• Molecular Weight: 1648.79 g/mol
• Exact Mass: 1647.49
• IUPAC Name: 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid
• SMILES: CC12CCCCCC(=O)NCCCCCNC(=O)C(CS(=O)(=O)O)CC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCC3(C)C(=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4c(F)c(F)c(F)c(F)c43)C=CC=CC=C1N(CCCCCC(=O)ON1C(=O)CCC1=O)c1ccc(S(=O)(=O)O)cc12
• InChI: InChI=1S/C70H90F4N8O25S4/c1-69-33-15-4-11-23-53(84)75-35-17-8-18-36-76-67(92)44(41-108(94,95)96)39-50(83)47(42-109(97,98)99)78-68(93)48(43-110(100,101)102)77-54(85)24-12-5-16-34-70(2)52(80(66-61(70)62(71)63(72)64(73)65(66)74)38-20-7-14-26-60(91)107-82-57(88)31-32-58(82)89)22-10-3-9-21-51(69)79(49-28-27-45(40-46(49)69)111(103,104)105)37-19-6-13-25-59(90)106-81-55(86)29-30-56(81)87/h3,9-10,21-22,27-28,40,44,47-48H,4-8,11-20,23-26,29-39,41-43H2,1-2H3,(H7-,75,76,77,78,84,85,92,93,94,95,96,97,98,99,100,101,102,103,104,105)/p+1
• InChIKey: RQVPRPHPUZKMNN-UHFFFAOYSA-O
• XLogP: 5.48
• TPSA: 484.56 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.79
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid?

The IUPAC name of 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid (CID 146767134) is 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid.

What is the SMILES notation for 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid?

The canonical SMILES for 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid is CC12CCCCCC(=O)NCCCCCNC(=O)C(CS(=O)(=O)O)CC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCC3(C)C(=[N+](CCCCCC(=O)ON4C(=O)CCC4=O)c4c(F)c(F)c(F)c(F)c43)C=CC=CC=C1N(CCCCCC(=O)ON1C(=O)CCC1=O)c1ccc(S(=O)(=O)O)cc12.

What is the InChIKey of 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid?

The InChIKey is RQVPRPHPUZKMNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C70H90F4N8O25S4/c1-69-33-15-4-11-23-53(84)75-35-17-8-18-36-76-67(92)44(41-108(94,95)96)39-50(83)47(42-109(97,98)99)78-68(93)48(43-110(100,101)102)77-54(85)24-12-5-16-34-70(2)52(80(66-61(70)62(71)63(72)64(73)65(66)74)38-20-7-14-26-60(91)107-82-57(88)31-32-58(82)89)22-10-3-9-21-51(69)79(49-28-27-45(40-46(49)69)111(103,104)105)37-19-6-13-25-59(90)106-81-55(86)29-30-56(81)87/h3,9-10,21-22,27-28,40,44,47-48H,4-8,11-20,23-26,29-39,41-43H2,1-2H3,(H7-,75,76,77,78,84,85,92,93,94,95,96,97,98,99,100,101,102,103,104,105)/p+1.

What are the key properties of 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid?

8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid has a molecular weight of 1648.79 g/mol, XLogP of 5.48, 21 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 8,51-bis[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-10,11,12,13-tetrafluoro-15,44-dimethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-22,25,31,37,51-pentaza-8-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1,3,5,7,9(14),10,12,45(50),46,48-decaene-47-sulfonic acid is sourced from PubChem (CID 146767134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).