octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate

C80H40ClInN8Na8O23S5 — CID 58232946

About octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate

octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate (PubChem CID 58232946) has the molecular formula C80H40ClInN8Na8O23S5 and a molecular weight of 1975.76 g/mol. Its IUPAC name is octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate.

Molecular Properties

• Compound Name: octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate
• PubChem CID: 58232946
• Molecular Formula: C80H40ClInN8Na8O23S5
• Molecular Weight: 1975.76 g/mol
• Exact Mass: 1973.87
• IUPAC Name: octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate
• SMILES: O=S(=O)([O-])c1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)[O-])cc3)c3c2C2=N/C3=N\c3c4c(Oc5ccc(S(=O)(=O)[O-])cc5)ccc(Oc5ccc(S(=O)(=O)[O-])cc5)c4c4n3[In](Cl)n3/c(c5c(Oc6cc[c-]cc6)ccc(Oc6ccc(S(=O)(=O)[O-])cc6)c5/c3=N/2)=N\C2=N/C(=N\4)c3c(Oc4cc[c-]cc4)ccc(Oc4cc[c-]cc4)c32)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C80H45N8O23S5.ClH.In.8Na/c89-112(90,91)52-26-16-47(17-27-52)107-60-39-38-59(106-46-14-8-3-9-15-46)67-68(60)76-84-75(67)82-73-65-57(104-44-10-4-1-5-11-44)36-37-58(105-45-12-6-2-7-13-45)66(65)74(81-73)83-77-69-61(108-48-18-28-53(29-19-48)113(92,93)94)40-41-62(109-49-20-30-54(31-21-49)114(95,96)97)70(69)79(86-77)88-80-72-64(111-51-24-34-56(35-25-51)116(101,102)103)43-42-63(71(72)78(85-76)87-80)110-50-22-32-55(33-23-50)115(98,99)100;;;;;;;;;;/h4-43H,(H5-2,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103);1H;;;;;;;;;/q-5;;+3;8*+1/p-6
• InChIKey: LFDNLNLPYSNJBY-UHFFFAOYSA-H
• XLogP: -10.55
• TPSA: 443.86 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1975.76
LogP ≤ 5	-10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate?

The IUPAC name of octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate (CID 58232946) is octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate.

What is the SMILES notation for octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate?

The canonical SMILES for octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate is O=S(=O)([O-])c1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)[O-])cc3)c3c2C2=N/C3=N\c3c4c(Oc5ccc(S(=O)(=O)[O-])cc5)ccc(Oc5ccc(S(=O)(=O)[O-])cc5)c4c4n3[In](Cl)n3/c(c5c(Oc6cc[c-]cc6)ccc(Oc6ccc(S(=O)(=O)[O-])cc6)c5/c3=N/2)=N\C2=N/C(=N\4)c3c(Oc4cc[c-]cc4)ccc(Oc4cc[c-]cc4)c32)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate?

The InChIKey is LFDNLNLPYSNJBY-UHFFFAOYSA-H. The full InChI is InChI=1S/C80H45N8O23S5.ClH.In.8Na/c89-112(90,91)52-26-16-47(17-27-52)107-60-39-38-59(106-46-14-8-3-9-15-46)67-68(60)76-84-75(67)82-73-65-57(104-44-10-4-1-5-11-44)36-37-58(105-45-12-6-2-7-13-45)66(65)74(81-73)83-77-69-61(108-48-18-28-53(29-19-48)113(92,93)94)40-41-62(109-49-20-30-54(31-21-49)114(95,96)97)70(69)79(86-77)88-80-72-64(111-51-24-34-56(35-25-51)116(101,102)103)43-42-63(71(72)78(85-76)87-80)110-50-22-32-55(33-23-50)115(98,99)100;;;;;;;;;;/h4-43H,(H5-2,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103);1H;;;;;;;;;/q-5;;+3;8*+1/p-6.

What are the key properties of octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate?

octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate has a molecular weight of 1975.76 g/mol, XLogP of -10.55, 21 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for octasodium;4-[[38-chloro-24,30,33-tris(phenoxy)-3,6,15,21-tetrakis(4-sulfonatophenoxy)-9,18,27,36,37,39,40,41-octaza-38-indadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11,13,15,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-12-yl]oxy]benzenesulfonate is sourced from PubChem (CID 58232946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).