8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid

C59H87N6O17S4+ — CID 160962554

About 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid

8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid (PubChem CID 160962554) has the molecular formula C59H87N6O17S4+ and a molecular weight of 1280.64 g/mol. Its IUPAC name is 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid.

Molecular Properties

• Compound Name: 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid
• PubChem CID: 160962554
• Molecular Formula: C59H87N6O17S4+
• Molecular Weight: 1280.64 g/mol
• Exact Mass: 1279.50
• IUPAC Name: 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid
• SMILES: CCCCCCCN1C2=CC=CC=CC3=[N+](CCCCCC(=O)NCCCCCNC(=O)C(CS(=O)(=O)O)CC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCC2(C)c2cc(S(=O)(=O)O)ccc21)c1ccc(C)cc1C3(C)C
• InChI: InChI=1S/C59H86N6O17S4/c1-6-7-8-9-21-35-65-50-30-28-44(86(80,81)82)38-46(50)59(5)31-18-11-16-26-55(68)62-48(41-85(77,78)79)57(70)63-47(40-84(74,75)76)51(66)37-43(39-83(71,72)73)56(69)61-33-20-13-19-32-60-54(67)25-17-12-22-34-64-49-29-27-42(2)36-45(49)58(3,4)52(64)23-14-10-15-24-53(59)65/h10,14-15,23-24,27-30,36,38,43,47-48H,6-9,11-13,16-22,25-26,31-35,37,39-41H2,1-5H3,(H7-,60,61,62,63,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1
• InChIKey: LBCGXNOYWMZIIN-UHFFFAOYSA-O
• XLogP: 6.50
• TPSA: 357.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1280.64
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid?

The IUPAC name of 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid (CID 160962554) is 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid.

What is the SMILES notation for 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid?

The canonical SMILES for 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid is CCCCCCCN1C2=CC=CC=CC3=[N+](CCCCCC(=O)NCCCCCNC(=O)C(CS(=O)(=O)O)CC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCC2(C)c2cc(S(=O)(=O)O)ccc21)c1ccc(C)cc1C3(C)C.

What is the InChIKey of 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid?

The InChIKey is LBCGXNOYWMZIIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H86N6O17S4/c1-6-7-8-9-21-35-65-50-30-28-44(86(80,81)82)38-46(50)59(5)31-18-11-16-26-55(68)62-48(41-85(77,78)79)57(70)63-47(40-84(74,75)76)51(66)37-43(39-83(71,72)73)56(69)61-33-20-13-19-32-60-54(67)25-17-12-22-34-64-49-29-27-42(2)36-45(49)58(3,4)52(64)23-14-10-15-24-53(59)65/h10,14-15,23-24,27-30,36,38,43,47-48H,6-9,11-13,16-22,25-26,31-35,37,39-41H2,1-5H3,(H7-,60,61,62,63,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p+1.

What are the key properties of 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid?

8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid has a molecular weight of 1280.64 g/mol, XLogP of 6.50, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-heptyl-15,48,51,51-tetramethyl-21,24,27,30,38-pentaoxo-23,26,29-tris(sulfomethyl)-8,22,25,31,37-pentaza-44-azoniapentacyclo[42.7.0.07,15.09,14.045,50]henpentaconta-1(44),2,4,6,9(14),10,12,45(50),46,48-decaene-12-sulfonic acid is sourced from PubChem (CID 160962554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).