lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C251H284Cl5LiN21Na3O52S19 — CID 157096745

IUPAClithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC.CC.CC.CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CCC(=Cc1oc2cc3ccccc3cc2[n+]1C)C=C1Oc2cc3ccccc3cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2cc(C)c(Cl)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1sc2cc(OC)c(C)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc(Cl)cc2[n+]1C)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCCCCCCC.CS(=O)(=O)[O-].O=C1CNC(=O)N1.[C-]#[N+]c1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(/C=C/C=C1\N(CC)c3ccc(C#N)cc3N1CCCS(=O)(=O)[O-])[n+]2CC.[H][H].[Li+].[Na+].[Na+].[Na+].c1ccc2ccccc2c1.c1ccncc1
InChIInChI=1S/C37H36N2O8S2.C33H32N2O6S4.C31H28N2O5S.C29H32N6O6S2.C28H33ClN2O7S4.C25H26Cl2N2O5S.C23H22Cl2N2O3S3.C20H38O7S.C10H8.C5H5N.C3H4N2O2.3C2H6.CH4O3S.Li.3Na.H2/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-3-21(15-30-32(2)26-17-22-9-4-6-11-24(22)19-28(26)37-30)16-31-33(13-8-14-39(34,35)36)27-18-23-10-5-7-12-25(23)20-29(27)38-31;1-4-32-24-13-11-22(21-30)19-26(24)34(15-7-17-42(36,37)38)28(32)9-6-10-29-33(5-2)25-14-12-23(31-3)20-27(25)35(29)16-8-18-43(39,40)41;1-4-20(15-27-31(11-7-13-42(35,36)37)23-17-21(29)8-9-25(23)39-27)16-28-30(10-5-6-12-41(32,33)34)22-14-19(2)24(38-3)18-26(22)40-28;1-4-17(12-24-28(3)20-14-18(26)7-8-22(20)33-24)13-25-29(9-5-6-10-35(30,31)32)21-15-19(27)16(2)11-23(21)34-25;1-3-15(11-22-26(2)18-13-16(24)5-7-20(18)31-22)12-23-27(9-4-10-33(28,29)30)19-14-17(25)6-8-21(19)32-23;1-3-5-7-9-11-13-15-24-19(21)17-18(28-27-26-23)20(22)25-16-14-12-10-8-6-4-2;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;6-2-1-4-3(7)5-2;3*1-2;1-5(2,3)4;;;;;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);4-7,9-12,15-20H,3,8,13-14H2,1-2H3;6,9-14,19-20H,4-5,7-8,15-18H2,1-2H3,(H-,36,37,38,39,40,41);8-9,14-18H,4-7,10-13H2,1-3H3,(H-,32,33,34,35,36,37);7-8,11-15H,4-6,9-10H2,1-3H3;5-8,11-14H,3-4,9-10H2,1-2H3;18,23H,3-17H2,1-2H3;1-8H;1-5H;1H2,(H2,4,5,6,7);3*1-2H3;1H3,(H,2,3,4);;;;;1H/q;;;;;;;;;;;;;;;4*+1;/p-4
InChIKeyJBPSXEDYGNSDOB-UHFFFAOYSA-J
MW5289.58 g/mol
LogP38.52
Rot. Bonds91

About lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 157096745) has the molecular formula C251H284Cl5LiN21Na3O52S19 and a molecular weight of 5289.58 g/mol. Its IUPAC name is lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Namelithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
PubChem CID157096745
Molecular FormulaC251H284Cl5LiN21Na3O52S19
Molecular Weight5289.58 g/mol
Exact Mass5282.32
IUPAC Namelithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
SMILESCC.CC.CC.CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CCC(=Cc1oc2cc3ccccc3cc2[n+]1C)C=C1Oc2cc3ccccc3cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2cc(C)c(Cl)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1sc2cc(OC)c(C)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc(Cl)cc2[n+]1C)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCCCCCCC.CS(=O)(=O)[O-].O=C1CNC(=O)N1.[C-]#[N+]c1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(/C=C/C=C1\N(CC)c3ccc(C#N)cc3N1CCCS(=O)(=O)[O-])[n+]2CC.[H][H].[Li+].[Na+].[Na+].[Na+].c1ccc2ccccc2c1.c1ccncc1
InChIInChI=1S/C37H36N2O8S2.C33H32N2O6S4.C31H28N2O5S.C29H32N6O6S2.C28H33ClN2O7S4.C25H26Cl2N2O5S.C23H22Cl2N2O3S3.C20H38O7S.C10H8.C5H5N.C3H4N2O2.3C2H6.CH4O3S.Li.3Na.H2/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-3-21(15-30-32(2)26-17-22-9-4-6-11-24(22)19-28(26)37-30)16-31-33(13-8-14-39(34,35)36)27-18-23-10-5-7-12-25(23)20-29(27)38-31;1-4-32-24-13-11-22(21-30)19-26(24)34(15-7-17-42(36,37)38)28(32)9-6-10-29-33(5-2)25-14-12-23(31-3)20-27(25)35(29)16-8-18-43(39,40)41;1-4-20(15-27-31(11-7-13-42(35,36)37)23-17-21(29)8-9-25(23)39-27)16-28-30(10-5-6-12-41(32,33)34)22-14-19(2)24(38-3)18-26(22)40-28;1-4-17(12-24-28(3)20-14-18(26)7-8-22(20)33-24)13-25-29(9-5-6-10-35(30,31)32)21-15-19(27)16(2)11-23(21)34-25;1-3-15(11-22-26(2)18-13-16(24)5-7-20(18)31-22)12-23-27(9-4-10-33(28,29)30)19-14-17(25)6-8-21(19)32-23;1-3-5-7-9-11-13-15-24-19(21)17-18(28-27-26-23)20(22)25-16-14-12-10-8-6-4-2;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;6-2-1-4-3(7)5-2;3*1-2;1-5(2,3)4;;;;;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);4-7,9-12,15-20H,3,8,13-14H2,1-2H3;6,9-14,19-20H,4-5,7-8,15-18H2,1-2H3,(H-,36,37,38,39,40,41);8-9,14-18H,4-7,10-13H2,1-3H3,(H-,32,33,34,35,36,37);7-8,11-15H,4-6,9-10H2,1-3H3;5-8,11-14H,3-4,9-10H2,1-2H3;18,23H,3-17H2,1-2H3;1-8H;1-5H;1H2,(H2,4,5,6,7);3*1-2H3;1H3,(H,2,3,4);;;;;1H/q;;;;;;;;;;;;;;;4*+1;/p-4
InChIKeyJBPSXEDYGNSDOB-UHFFFAOYSA-J
XLogP38.52
TPSA1008.45 Ų
H-Bond Donors4
H-Bond Acceptors68
Rotatable Bonds91
Heavy Atoms352
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005289.58
LogP ≤ 538.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1068

Analyze lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 157096745) is lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CC.CC.CC.CCC(=C/c1oc2ccc(-c3ccccc3)cc2[n+]1CCCS(=O)(=O)[O-])/C=C1\Oc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)O.CCC(=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])/C=C1/Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.CCC(=Cc1oc2cc3ccccc3cc2[n+]1C)C=C1Oc2cc3ccccc3cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1oc2ccc(Cl)cc2[n+]1C)C=C1Oc2cc(C)c(Cl)cc2N1CCCCS(=O)(=O)[O-].CCC(=Cc1sc2cc(OC)c(C)cc2[n+]1CCCCS(=O)(=O)[O-])C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCC(=Cc1sc2ccc(Cl)cc2[n+]1C)C=C1Sc2ccc(Cl)cc2N1CCCS(=O)(=O)[O-].CCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCCCCCCC.CS(=O)(=O)[O-].O=C1CNC(=O)N1.[C-]#[N+]c1ccc2c(c1)n(CCCS(=O)(=O)[O-])c(/C=C/C=C1\N(CC)c3ccc(C#N)cc3N1CCCS(=O)(=O)[O-])[n+]2CC.[H][H].[Li+].[Na+].[Na+].[Na+].c1ccc2ccccc2c1.c1ccncc1.
What is the InChIKey of lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is JBPSXEDYGNSDOB-UHFFFAOYSA-J. The full InChI is InChI=1S/C37H36N2O8S2.C33H32N2O6S4.C31H28N2O5S.C29H32N6O6S2.C28H33ClN2O7S4.C25H26Cl2N2O5S.C23H22Cl2N2O3S3.C20H38O7S.C10H8.C5H5N.C3H4N2O2.3C2H6.CH4O3S.Li.3Na.H2/c1-2-27(23-36-38(19-9-21-48(40,41)42)32-25-30(15-17-34(32)46-36)28-11-5-3-6-12-28)24-37-39(20-10-22-49(43,44)45)33-26-31(16-18-35(33)47-37)29-13-7-4-8-14-29;1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31;1-3-21(15-30-32(2)26-17-22-9-4-6-11-24(22)19-28(26)37-30)16-31-33(13-8-14-39(34,35)36)27-18-23-10-5-7-12-25(23)20-29(27)38-31;1-4-32-24-13-11-22(21-30)19-26(24)34(15-7-17-42(36,37)38)28(32)9-6-10-29-33(5-2)25-14-12-23(31-3)20-27(25)35(29)16-8-18-43(39,40)41;1-4-20(15-27-31(11-7-13-42(35,36)37)23-17-21(29)8-9-25(23)39-27)16-28-30(10-5-6-12-41(32,33)34)22-14-19(2)24(38-3)18-26(22)40-28;1-4-17(12-24-28(3)20-14-18(26)7-8-22(20)33-24)13-25-29(9-5-6-10-35(30,31)32)21-15-19(27)16(2)11-23(21)34-25;1-3-15(11-22-26(2)18-13-16(24)5-7-20(18)31-22)12-23-27(9-4-10-33(28,29)30)19-14-17(25)6-8-21(19)32-23;1-3-5-7-9-11-13-15-24-19(21)17-18(28-27-26-23)20(22)25-16-14-12-10-8-6-4-2;1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;6-2-1-4-3(7)5-2;3*1-2;1-5(2,3)4;;;;;/h3-8,11-18,23-26H,2,9-10,19-22H2,1H3,(H-,40,41,42,43,44,45);3-6,9-16,21-22H,2,7-8,17-20H2,1H3,(H-,36,37,38,39,40,41);4-7,9-12,15-20H,3,8,13-14H2,1-2H3;6,9-14,19-20H,4-5,7-8,15-18H2,1-2H3,(H-,36,37,38,39,40,41);8-9,14-18H,4-7,10-13H2,1-3H3,(H-,32,33,34,35,36,37);7-8,11-15H,4-6,9-10H2,1-3H3;5-8,11-14H,3-4,9-10H2,1-2H3;18,23H,3-17H2,1-2H3;1-8H;1-5H;1H2,(H2,4,5,6,7);3*1-2H3;1H3,(H,2,3,4);;;;;1H/q;;;;;;;;;;;;;;;4*+1;/p-4.
What are the key properties of lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?
lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 5289.58 g/mol, XLogP of 38.52, 91 rotatable bonds, 4 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;trisodium;3-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate;4-[5-chloro-2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-6-methyl-1,3-benzoxazol-3-yl]butane-1-sulfonate;4-[2-[2-[[5-chloro-3-(3-sulfonatopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonate;3-[2-[(E,3E)-3-[5-cyano-1-ethyl-3-(3-sulfonatopropyl)benzimidazol-2-ylidene]prop-1-enyl]-3-ethyl-6-isocyanobenzimidazol-3-ium-1-yl]propane-1-sulfonate;dioctyl 2-oxidoperoxysulfanylbutanedioate;ethane;imidazolidine-2,4-dione;methanesulfonate;3-[2-[2-[(3-methylbenzo[f][1,3]benzoxazol-3-ium-2-yl)methylidene]butylidene]benzo[f][1,3]benzoxazol-3-yl]propane-1-sulfonate;molecular hydrogen;naphthalene;3-[5-phenyl-2-[(Z)-2-[(Z)-[5-phenyl-3-(3-sulfopropyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate;pyridine;3-[2-[(Z)-2-[(E)-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 157096745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).