Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)
C179H206Cl2N8Na8O45S13+2 — CID 161149711
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACoctasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)
SMILESCCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC)c4cc[c-]cc4C3(C)C)=C2Oc2ccc(CCC(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.CCCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCC(C)S(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCC[N+]1=C(/C=C/C2=C(Oc3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C49H60N2O6S.C46H51ClN2O6S2.C45H51N2O9S2.C39H49ClN2O6S2.8Na.6O3S/c1-7-9-13-32-50-42-19-12-11-18-40(42)48(3,4)44(50)29-23-36-16-15-17-37(47(36)57-38-25-20-35(21-26-38)22-31-46(52)53)24-30-45-49(5,6)41-34-39(58(54,55)56)27-28-43(41)51(45)33-14-10-8-2;1-7-8-27-48-38-23-17-34-29-35(57(53,54)55)20-21-37(34)43(38)45(3,4)40(48)24-18-32-13-11-14-33(44(32)47)19-25-41-46(5,6)42-36-15-10-9-12-31(36)16-22-39(42)49(41)28-26-30(2)56(50,51)52;1-6-7-27-46-38-16-9-8-15-36(38)44(2,3)40(46)25-19-31-13-12-14-32(42(31)56-34-21-17-33(18-22-34)43(48)49)20-26-41-45(4,5)37-30-35(58(53,54)55)23-24-39(37)47(41)28-10-11-29-57(50,51)52;1-6-7-10-24-41-33-17-9-8-16-31(33)38(2,3)35(41)22-18-28-14-13-15-29(37(28)40)19-23-36-39(4,5)32-27-30(50(46,47)48)20-21-34(32)42(36)25-11-12-26-49(43,44)45;;;;;;;;;6*1-4(2)3/h12,18-21,23-30,34H,7-10,13-17,22,31-33H2,1-6H3,(H,52,53)(H,54,55,56);9-10,12,15-25,29-30H,7-8,11,13-14,26-28H2,1-6H3,(H-,50,51,52,53,54,55);9,15-26,30H,1,6-7,10-14,27-29H2,2-5H3,(H,48,49)(H,50,51,52)(H,53,54,55);9,16-23,27H,6-7,10-15,24-26H2,1-5H3,(H,43,44,45)(H,46,47,48);;;;;;;;;;;;;;/q;;-1;;8*+1;;;;;;/p-5
InChIKeyFVDKCJWKJFLMQM-UHFFFAOYSA-I
MW3861.32 g/mol
LogP7.64
Rot. Bonds56
About Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)
Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide) (PubChem CID 161149711) has the molecular formula C179H206Cl2N8Na8O45S13+2 and a molecular weight of 3861.32 g/mol. Its IUPAC name is octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide).
Molecular Properties
| Compound Name | Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide) |
|---|---|
| PubChem CID | 161149711 |
| Molecular Formula | C179H206Cl2N8Na8O45S13+2 |
| Molecular Weight | 3861.32 g/mol |
| Exact Mass | 3856.90 |
| IUPAC Name | octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide) |
| SMILES | CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC)c4cc[c-]cc4C3(C)C)=C2Oc2ccc(CCC(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.CCCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCC(C)S(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCC[N+]1=C(/C=C/C2=C(Oc3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] |
| InChI | InChI=1S/C49H60N2O6S.C46H51ClN2O6S2.C45H51N2O9S2.C39H49ClN2O6S2.8Na.6O3S/c1-7-9-13-32-50-42-19-12-11-18-40(42)48(3,4)44(50)29-23-36-16-15-17-37(47(36)57-38-25-20-35(21-26-38)22-31-46(52)53)24-30-45-49(5,6)41-34-39(58(54,55)56)27-28-43(41)51(45)33-14-10-8-2;1-7-8-27-48-38-23-17-34-29-35(57(53,54)55)20-21-37(34)43(38)45(3,4)40(48)24-18-32-13-11-14-33(44(32)47)19-25-41-46(5,6)42-36-15-10-9-12-31(36)16-22-39(42)49(41)28-26-30(2)56(50,51)52;1-6-7-27-46-38-16-9-8-15-36(38)44(2,3)40(46)25-19-31-13-12-14-32(42(31)56-34-21-17-33(18-22-34)43(48)49)20-26-41-45(4,5)37-30-35(58(53,54)55)23-24-39(37)47(41)28-10-11-29-57(50,51)52;1-6-7-10-24-41-33-17-9-8-16-31(33)38(2,3)35(41)22-18-28-14-13-15-29(37(28)40)19-23-36-39(4,5)32-27-30(50(46,47)48)20-21-34(32)42(36)25-11-12-26-49(43,44)45;;;;;;;;;6*1-4(2)3/h12,18-21,23-30,34H,7-10,13-17,22,31-33H2,1-6H3,(H,52,53)(H,54,55,56);9-10,12,15-25,29-30H,7-8,11,13-14,26-28H2,1-6H3,(H-,50,51,52,53,54,55);9,15-26,30H,1,6-7,10-14,27-29H2,2-5H3,(H,48,49)(H,50,51,52)(H,53,54,55);9,16-23,27H,6-7,10-15,24-26H2,1-5H3,(H,43,44,45)(H,46,47,48);;;;;;;;;;;;;;/q;;-1;;8*+1;;;;;;/p-5 |
| InChIKey | FVDKCJWKJFLMQM-UHFFFAOYSA-I |
| XLogP | 7.64 |
| TPSA | 822.89 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 46 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 255 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3861.32 |
| LogP ≤ 5 | 7.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 46 |
Frequently Asked Questions
What is the IUPAC name of Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)?
The IUPAC name of Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide) (CID 161149711) is octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide).
What is the SMILES notation for Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)?
The canonical SMILES for Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide) is CCCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCC)c4cc[c-]cc4C3(C)C)=C2Oc2ccc(CCC(=O)O)cc2)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.CCCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCC(C)S(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH2-]CCC[N+]1=C(/C=C/C2=C(Oc3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2c[c-]ccc21.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)?
The InChIKey is FVDKCJWKJFLMQM-UHFFFAOYSA-I. The full InChI is InChI=1S/C49H60N2O6S.C46H51ClN2O6S2.C45H51N2O9S2.C39H49ClN2O6S2.8Na.6O3S/c1-7-9-13-32-50-42-19-12-11-18-40(42)48(3,4)44(50)29-23-36-16-15-17-37(47(36)57-38-25-20-35(21-26-38)22-31-46(52)53)24-30-45-49(5,6)41-34-39(58(54,55)56)27-28-43(41)51(45)33-14-10-8-2;1-7-8-27-48-38-23-17-34-29-35(57(53,54)55)20-21-37(34)43(38)45(3,4)40(48)24-18-32-13-11-14-33(44(32)47)19-25-41-46(5,6)42-36-15-10-9-12-31(36)16-22-39(42)49(41)28-26-30(2)56(50,51)52;1-6-7-27-46-38-16-9-8-15-36(38)44(2,3)40(46)25-19-31-13-12-14-32(42(31)56-34-21-17-33(18-22-34)43(48)49)20-26-41-45(4,5)37-30-35(58(53,54)55)23-24-39(37)47(41)28-10-11-29-57(50,51)52;1-6-7-10-24-41-33-17-9-8-16-31(33)38(2,3)35(41)22-18-28-14-13-15-29(37(28)40)19-23-36-39(4,5)32-27-30(50(46,47)48)20-21-34(32)42(36)25-11-12-26-49(43,44)45;;;;;;;;;6*1-4(2)3/h12,18-21,23-30,34H,7-10,13-17,22,31-33H2,1-6H3,(H,52,53)(H,54,55,56);9-10,12,15-25,29-30H,7-8,11,13-14,26-28H2,1-6H3,(H-,50,51,52,53,54,55);9,15-26,30H,1,6-7,10-14,27-29H2,2-5H3,(H,48,49)(H,50,51,52)(H,53,54,55);9,16-23,27H,6-7,10-15,24-26H2,1-5H3,(H,43,44,45)(H,46,47,48);;;;;;;;;;;;;;/q;;-1;;8*+1;;;;;;/p-5.
What are the key properties of Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)?
Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide) has a molecular weight of 3861.32 g/mol, XLogP of 7.64, 56 rotatable bonds, 3 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for Octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide) is sourced from PubChem (CID 161149711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161149711 — identifiers, structure, computed properties (public domain)
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