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

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 Nameoctasodium;(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 CID161149711
Molecular FormulaC179H206Cl2N8Na8O45S13+2
Molecular Weight3861.32 g/mol
Exact Mass3856.90
IUPAC Nameoctasodium;(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
XLogP7.64
TPSA822.89 Ų
H-Bond Donors3
H-Bond Acceptors46
Rotatable Bonds56
Heavy Atoms255
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003861.32
LogP ≤ 57.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1046

Analyze 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) with MolForge

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Related Compounds

tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
CID 159131458
4-[(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 162475745
decasodium;2-[2-[3-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-2-(4-carboxyphenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;2-[2-[6-[2-(1-butyl-3,3,5-trimethylindol-2-ylidene)ethylidene]-5-chloro-2,3-dihydropyran-4-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;2-[2-[3-[2-[1-(5-carboxypentyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-5-sulfonate;4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;bis(sulfur trioxide)
CID 161026302
(2E)-2-[(2E)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indole-7-sulfonic acid
CID 162785600
bis(carbon dioxide);4-[2-[(E)-2-[(3E)-2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[(2E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-[4-[(2R,5S)-2-carboxy-5-[3-[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptoxy]propanoylamino]-4-oxo-6-phenylhexyl]phenoxy]-3-[(2E)-2-(3,3-dimethyl-1-pentyl-7-sulfobenzo[f]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-7-sulfobenzo[f]indol-1-ium-1-yl]butane-1-sulfonate;bis(sulfur trioxide)
CID 158454058
tetrasodium;2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
CID 164928818
trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
CID 164806560
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 58332505
sodium 4-[5-carboxy-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 178184112
2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 158240797
(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-[4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonic acid
CID 170661293

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).