trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)

C238H266N11Na3O23S9 — CID 159799971

IUPACtrisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)
SMILESC(/C=C/C=C/c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.CC(C)(C)C1=CC(=C/C=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1.CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc(SOO[O-])cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CCCCN1C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21.CN(C)c1ccc(/C(=C/C=C/C=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(/C=C2/C=C(C=C3C=CC([NH+](C)C)C=C3)CCC2)cc1.O=S(=O)([O-])CCC[n+]1c(C=CC=CC2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CCC2)sc2ccccc21.[3H-].[3H-].[3H-].[3H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C51H60N4O5S.C39H29O2.C35H31NO4S2.C31H40N2O12S4.C31H45S2.C27H29N2.C24H30N2.3Na.4H/c1-7-9-29-54-42-25-21-36-15-10-12-17-40(36)46(42)50(3,4)44(54)27-23-38-19-20-39(48(38)52-31-33-53(34-32-52)49(56)60-8-2)24-28-45-51(5,6)47-41-18-13-11-16-37(41)22-26-43(47)55(45)30-14-35-61(57,58)59;1(6-16-30-26-36(32-18-8-2-9-19-32)40-37(27-30)33-20-10-3-11-21-33)7-17-31-28-38(34-22-12-4-13-23-34)41-39(29-31)35-24-14-5-15-25-35;37-42(38,39)24-12-23-36-31-20-8-9-21-33(31)41-34(36)22-10-7-17-28-18-11-19-29-30(26-13-3-1-4-14-26)25-32(40-35(28)29)27-15-5-2-6-16-27;1-30(2)24-20-22(46-45-44-34)12-14-26(24)32(16-5-7-18-47(35,36)37)28(30)10-9-11-29-31(3,4)25-21-23(49(41,42)43)13-15-27(25)33(29)17-6-8-19-48(38,39)40;1-28(2,3)24-18-22(19-25(32-24)29(4,5)6)16-14-13-15-17-23-20-26(30(7,8)9)33-27(21-23)31(10,11)12;1-28(2)25-18-14-22(15-19-25)10-8-9-13-27(23-11-6-5-7-12-23)24-16-20-26(21-17-24)29(3)4;1-25(2)23-12-8-19(9-13-23)16-21-6-5-7-22(18-21)17-20-10-14-24(15-11-20)26(3)4;;;;;;;/h10-13,15-18,21-28H,7-9,14,19-20,29-35H2,1-6H3;1-29H;1-10,13-17,20-22,25H,11-12,18-19,23-24H2;9-15,20-21H,5-8,16-19H2,1-4H3,(H3-,34,35,36,37,38,39,40,41,42,43);13-21H,1-12H3;5-21H,1-4H3;8-18,23H,5-7H2,1-4H3;;;;;;;/q;+1;;;2*+1;;3*+1;4*-1/p-2/b;;;;;;19-16-,22-17+;;;;;;;/i;;;;;;;;;;4*1+2
InChIKeyNJQWHYPCMPVYSS-CYNVLRJHSA-L
MW4014.41 g/mol
LogP42.72
Rot. Bonds54

About trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)

trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide) (PubChem CID 159799971) has the molecular formula C238H266N11Na3O23S9 and a molecular weight of 4014.41 g/mol. Its IUPAC name is trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide).

Molecular Properties

Compound Nametrisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)
PubChem CID159799971
Molecular FormulaC238H266N11Na3O23S9
Molecular Weight4014.41 g/mol
Exact Mass4010.75
IUPAC Nametrisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)
SMILESC(/C=C/C=C/c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.CC(C)(C)C1=CC(=C/C=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1.CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc(SOO[O-])cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CCCCN1C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21.CN(C)c1ccc(/C(=C/C=C/C=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(/C=C2/C=C(C=C3C=CC([NH+](C)C)C=C3)CCC2)cc1.O=S(=O)([O-])CCC[n+]1c(C=CC=CC2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CCC2)sc2ccccc21.[3H-].[3H-].[3H-].[3H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C51H60N4O5S.C39H29O2.C35H31NO4S2.C31H40N2O12S4.C31H45S2.C27H29N2.C24H30N2.3Na.4H/c1-7-9-29-54-42-25-21-36-15-10-12-17-40(36)46(42)50(3,4)44(54)27-23-38-19-20-39(48(38)52-31-33-53(34-32-52)49(56)60-8-2)24-28-45-51(5,6)47-41-18-13-11-16-37(41)22-26-43(47)55(45)30-14-35-61(57,58)59;1(6-16-30-26-36(32-18-8-2-9-19-32)40-37(27-30)33-20-10-3-11-21-33)7-17-31-28-38(34-22-12-4-13-23-34)41-39(29-31)35-24-14-5-15-25-35;37-42(38,39)24-12-23-36-31-20-8-9-21-33(31)41-34(36)22-10-7-17-28-18-11-19-29-30(26-13-3-1-4-14-26)25-32(40-35(28)29)27-15-5-2-6-16-27;1-30(2)24-20-22(46-45-44-34)12-14-26(24)32(16-5-7-18-47(35,36)37)28(30)10-9-11-29-31(3,4)25-21-23(49(41,42)43)13-15-27(25)33(29)17-6-8-19-48(38,39)40;1-28(2,3)24-18-22(19-25(32-24)29(4,5)6)16-14-13-15-17-23-20-26(30(7,8)9)33-27(21-23)31(10,11)12;1-28(2)25-18-14-22(15-19-25)10-8-9-13-27(23-11-6-5-7-12-23)24-16-20-26(21-17-24)29(3)4;1-25(2)23-12-8-19(9-13-23)16-21-6-5-7-22(18-21)17-20-10-14-24(15-11-20)26(3)4;;;;;;;/h10-13,15-18,21-28H,7-9,14,19-20,29-35H2,1-6H3;1-29H;1-10,13-17,20-22,25H,11-12,18-19,23-24H2;9-15,20-21H,5-8,16-19H2,1-4H3,(H3-,34,35,36,37,38,39,40,41,42,43);13-21H,1-12H3;5-21H,1-4H3;8-18,23H,5-7H2,1-4H3;;;;;;;/q;+1;;;2*+1;;3*+1;4*-1/p-2/b;;;;;;19-16-,22-17+;;;;;;;/i;;;;;;;;;;4*1+2
InChIKeyNJQWHYPCMPVYSS-CYNVLRJHSA-L
XLogP42.72
TPSA420.37 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds54
Heavy Atoms284
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004014.41
LogP ≤ 542.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Analyze trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)?
The IUPAC name of trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide) (CID 159799971) is trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide).
What is the SMILES notation for trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)?
The canonical SMILES for trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide) is C(/C=C/C=C/c1cc(-c2ccccc2)[o+]c(-c2ccccc2)c1)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1.CC(C)(C)C1=CC(=C/C=C/C=C/c2cc(C(C)(C)C)[s+]c(C(C)(C)C)c2)C=C(C(C)(C)C)S1.CC1(C)C(=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc(SOO[O-])cc3C2(C)C)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.CCCCN1C(=CC=C2CCC(=CC=C3N(CCCS(=O)(=O)[O-])c4ccc5ccccc5c4C3(C)C)C2=[N+]2CCN(C(=O)OCC)CC2)C(C)(C)c2c1ccc1ccccc21.CN(C)c1ccc(/C(=C/C=C/C=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(/C=C2/C=C(C=C3C=CC([NH+](C)C)C=C3)CCC2)cc1.O=S(=O)([O-])CCC[n+]1c(C=CC=CC2=C3OC(c4ccccc4)=CC(c4ccccc4)=C3CCC2)sc2ccccc21.[3H-].[3H-].[3H-].[3H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)?
The InChIKey is NJQWHYPCMPVYSS-CYNVLRJHSA-L. The full InChI is InChI=1S/C51H60N4O5S.C39H29O2.C35H31NO4S2.C31H40N2O12S4.C31H45S2.C27H29N2.C24H30N2.3Na.4H/c1-7-9-29-54-42-25-21-36-15-10-12-17-40(36)46(42)50(3,4)44(54)27-23-38-19-20-39(48(38)52-31-33-53(34-32-52)49(56)60-8-2)24-28-45-51(5,6)47-41-18-13-11-16-37(41)22-26-43(47)55(45)30-14-35-61(57,58)59;1(6-16-30-26-36(32-18-8-2-9-19-32)40-37(27-30)33-20-10-3-11-21-33)7-17-31-28-38(34-22-12-4-13-23-34)41-39(29-31)35-24-14-5-15-25-35;37-42(38,39)24-12-23-36-31-20-8-9-21-33(31)41-34(36)22-10-7-17-28-18-11-19-29-30(26-13-3-1-4-14-26)25-32(40-35(28)29)27-15-5-2-6-16-27;1-30(2)24-20-22(46-45-44-34)12-14-26(24)32(16-5-7-18-47(35,36)37)28(30)10-9-11-29-31(3,4)25-21-23(49(41,42)43)13-15-27(25)33(29)17-6-8-19-48(38,39)40;1-28(2,3)24-18-22(19-25(32-24)29(4,5)6)16-14-13-15-17-23-20-26(30(7,8)9)33-27(21-23)31(10,11)12;1-28(2)25-18-14-22(15-19-25)10-8-9-13-27(23-11-6-5-7-12-23)24-16-20-26(21-17-24)29(3)4;1-25(2)23-12-8-19(9-13-23)16-21-6-5-7-22(18-21)17-20-10-14-24(15-11-20)26(3)4;;;;;;;/h10-13,15-18,21-28H,7-9,14,19-20,29-35H2,1-6H3;1-29H;1-10,13-17,20-22,25H,11-12,18-19,23-24H2;9-15,20-21H,5-8,16-19H2,1-4H3,(H3-,34,35,36,37,38,39,40,41,42,43);13-21H,1-12H3;5-21H,1-4H3;8-18,23H,5-7H2,1-4H3;;;;;;;/q;+1;;;2*+1;;3*+1;4*-1/p-2/b;;;;;;19-16-,22-17+;;;;;;;/i;;;;;;;;;;4*1+2.
What are the key properties of trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide)?
trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide) has a molecular weight of 4014.41 g/mol, XLogP of 42.72, 54 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[2-[2-[3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-2-(4-ethoxycarbonylpiperazin-1-ium-1-ylidene)cyclopentylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonate;2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium;[4-[[(3E)-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]cyclohexa-2,5-dien-1-yl]-dimethylazanium;[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-[3-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;3-[2-[4-(2,4-diphenyl-6,7-dihydro-5H-chromen-8-yl)buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate;4-[(1E,3E)-5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium;tetrakis(tritide) is sourced from PubChem (CID 159799971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).