2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol

C287H341N57O23S12+14 — CID 158173893

IUPAC2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol
SMILESC.C.CC(=O)SCCN(C)c1ccc(/N=N/c2cc(C)[n+](C)c3ccccc23)cc1.CC(=O)SCC[n+]1ccc(/N=N/c2c(C)cc(N(C)C)cc2C)c2ccccc21.CC(=O)SCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.CC(=O)SCC[n+]1cccc2c(/N=N/c3ccc(N(C)C)cc3)cccc21.CCOC(=O)SCCCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.CC[n+]1ccc(/N=N/c2ccc(N(C)CCSC(C)=O)cc2)c2ccccc21.CN(CCS)c1ccc(/N=N/c2cccc3c2ccc[n+]3C)cc1.C[n+]1ccccc1SCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.Cn1cc[n+](C)c1SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.O=C(C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)NCCS.SCC[n+]1ccc(/N=N/c2ccc(N3CCCC3)c3ccccc23)c2ccccc21.[H]/N=C(\N)SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
InChIInChI=1S/C29H33N6O3S.C28H34N7O3S.C26H33N4O4S.C25H24N4S.C24H29N7O3S.C23H27N5O3S.C23H27N4O3S.C23H27N4OS.2C22H25N4OS.C21H23N4OS.C19H20N4S.2CH4/c1-33-16-5-4-8-29(33)39-21-15-30-28(38)22-35-26-7-3-2-6-23(26)9-14-27(35)32-31-24-10-12-25(13-11-24)34(17-19-36)18-20-37;1-32-14-15-33(2)28(32)39-20-12-29-27(38)21-35-13-11-25(24-5-3-4-6-26(24)35)31-30-22-7-9-23(10-8-22)34(16-18-36)17-19-37;1-2-34-26(33)35-20-6-5-14-30-15-13-24(23-7-3-4-8-25(23)30)28-27-21-9-11-22(12-10-21)29(16-18-31)17-19-32;30-18-17-29-16-13-23(21-9-3-4-10-24(21)29)27-26-22-11-12-25(28-14-5-6-15-28)20-8-2-1-7-19(20)22;25-24(26)35-16-10-27-23(34)17-31-11-9-21(20-3-1-2-4-22(20)31)29-28-18-5-7-19(8-6-18)30(12-14-32)13-15-33;29-14-12-27(13-15-30)19-8-6-18(7-9-19)25-26-21-4-1-5-22-20(21)3-2-11-28(22)17-23(31)24-10-16-32;1-18(30)31-17-14-27-11-10-22(21-4-2-3-5-23(21)27)25-24-19-6-8-20(9-7-19)26(12-15-28)13-16-29;1-16-14-19(26(4)5)15-17(2)23(16)25-24-21-10-11-27(12-13-29-18(3)28)22-9-7-6-8-20(21)22;1-16-15-21(20-7-5-6-8-22(20)26(16)4)24-23-18-9-11-19(12-10-18)25(3)13-14-28-17(2)27;1-4-26-14-13-21(20-7-5-6-8-22(20)26)24-23-18-9-11-19(12-10-18)25(3)15-16-28-17(2)27;1-16(26)27-15-14-25-13-5-6-19-20(7-4-8-21(19)25)23-22-17-9-11-18(12-10-17)24(2)3;1-22(13-14-24)16-10-8-15(9-11-16)20-21-18-6-3-7-19-17(18)5-4-12-23(19)2;;/h2-14,16,36-37H,15,17-22H2,1H3;3-11,13-15,36-37H,12,16-21H2,1-2H3;3-4,7-13,15,31-32H,2,5-6,14,16-20H2,1H3;1-4,7-13,16H,5-6,14-15,17-18H2;1-9,11,32-33H,10,12-17H2,(H3-,25,26,27,34);1-9,11,29-30H,10,12-17H2,(H-,24,31,32);2-11,28-29H,12-17H2,1H3;6-11,14-15H,12-13H2,1-5H3;5-12,15H,13-14H2,1-4H3;5-14H,4,15-16H2,1-3H3;4-13H,14-15H2,1-3H3;3-12H,13-14H2,1-2H3;2*1H4/q3*+1;;;;5*+1;;;/p+6
InChIKeyFXTSTRLRNMCMRR-UHFFFAOYSA-T
MW5342.07 g/mol
LogP51.27
Rot. Bonds107

About 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol

2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol (PubChem CID 158173893) has the molecular formula C287H341N57O23S12+14 and a molecular weight of 5342.07 g/mol. Its IUPAC name is 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol
PubChem CID158173893
Molecular FormulaC287H341N57O23S12+14
Molecular Weight5342.07 g/mol
Exact Mass5337.38
IUPAC Name2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol
SMILESC.C.CC(=O)SCCN(C)c1ccc(/N=N/c2cc(C)[n+](C)c3ccccc23)cc1.CC(=O)SCC[n+]1ccc(/N=N/c2c(C)cc(N(C)C)cc2C)c2ccccc21.CC(=O)SCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.CC(=O)SCC[n+]1cccc2c(/N=N/c3ccc(N(C)C)cc3)cccc21.CCOC(=O)SCCCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.CC[n+]1ccc(/N=N/c2ccc(N(C)CCSC(C)=O)cc2)c2ccccc21.CN(CCS)c1ccc(/N=N/c2cccc3c2ccc[n+]3C)cc1.C[n+]1ccccc1SCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.Cn1cc[n+](C)c1SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.O=C(C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)NCCS.SCC[n+]1ccc(/N=N/c2ccc(N3CCCC3)c3ccccc23)c2ccccc21.[H]/N=C(\N)SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21
InChIInChI=1S/C29H33N6O3S.C28H34N7O3S.C26H33N4O4S.C25H24N4S.C24H29N7O3S.C23H27N5O3S.C23H27N4O3S.C23H27N4OS.2C22H25N4OS.C21H23N4OS.C19H20N4S.2CH4/c1-33-16-5-4-8-29(33)39-21-15-30-28(38)22-35-26-7-3-2-6-23(26)9-14-27(35)32-31-24-10-12-25(13-11-24)34(17-19-36)18-20-37;1-32-14-15-33(2)28(32)39-20-12-29-27(38)21-35-13-11-25(24-5-3-4-6-26(24)35)31-30-22-7-9-23(10-8-22)34(16-18-36)17-19-37;1-2-34-26(33)35-20-6-5-14-30-15-13-24(23-7-3-4-8-25(23)30)28-27-21-9-11-22(12-10-21)29(16-18-31)17-19-32;30-18-17-29-16-13-23(21-9-3-4-10-24(21)29)27-26-22-11-12-25(28-14-5-6-15-28)20-8-2-1-7-19(20)22;25-24(26)35-16-10-27-23(34)17-31-11-9-21(20-3-1-2-4-22(20)31)29-28-18-5-7-19(8-6-18)30(12-14-32)13-15-33;29-14-12-27(13-15-30)19-8-6-18(7-9-19)25-26-21-4-1-5-22-20(21)3-2-11-28(22)17-23(31)24-10-16-32;1-18(30)31-17-14-27-11-10-22(21-4-2-3-5-23(21)27)25-24-19-6-8-20(9-7-19)26(12-15-28)13-16-29;1-16-14-19(26(4)5)15-17(2)23(16)25-24-21-10-11-27(12-13-29-18(3)28)22-9-7-6-8-20(21)22;1-16-15-21(20-7-5-6-8-22(20)26(16)4)24-23-18-9-11-19(12-10-18)25(3)13-14-28-17(2)27;1-4-26-14-13-21(20-7-5-6-8-22(20)26)24-23-18-9-11-19(12-10-18)25(3)15-16-28-17(2)27;1-16(26)27-15-14-25-13-5-6-19-20(7-4-8-21(19)25)23-22-17-9-11-18(12-10-17)24(2)3;1-22(13-14-24)16-10-8-15(9-11-16)20-21-18-6-3-7-19-17(18)5-4-12-23(19)2;;/h2-14,16,36-37H,15,17-22H2,1H3;3-11,13-15,36-37H,12,16-21H2,1-2H3;3-4,7-13,15,31-32H,2,5-6,14,16-20H2,1H3;1-4,7-13,16H,5-6,14-15,17-18H2;1-9,11,32-33H,10,12-17H2,(H3-,25,26,27,34);1-9,11,29-30H,10,12-17H2,(H-,24,31,32);2-11,28-29H,12-17H2,1H3;6-11,14-15H,12-13H2,1-5H3;5-12,15H,13-14H2,1-4H3;5-14H,4,15-16H2,1-3H3;4-13H,14-15H2,1-3H3;3-12H,13-14H2,1-2H3;2*1H4/q3*+1;;;;5*+1;;;/p+6
InChIKeyFXTSTRLRNMCMRR-UHFFFAOYSA-T
XLogP51.27
TPSA915.45 Ų
H-Bond Donors21
H-Bond Acceptors73
Rotatable Bonds107
Heavy Atoms379
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005342.07
LogP ≤ 551.27
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1073

Analyze 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol with MolForge

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What is the IUPAC name of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol?
The IUPAC name of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol (CID 158173893) is 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol.
What is the SMILES notation for 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol?
The canonical SMILES for 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol is C.C.CC(=O)SCCN(C)c1ccc(/N=N/c2cc(C)[n+](C)c3ccccc23)cc1.CC(=O)SCC[n+]1ccc(/N=N/c2c(C)cc(N(C)C)cc2C)c2ccccc21.CC(=O)SCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.CC(=O)SCC[n+]1cccc2c(/N=N/c3ccc(N(C)C)cc3)cccc21.CCOC(=O)SCCCC[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.CC[n+]1ccc(/N=N/c2ccc(N(C)CCSC(C)=O)cc2)c2ccccc21.CN(CCS)c1ccc(/N=N/c2cccc3c2ccc[n+]3C)cc1.C[n+]1ccccc1SCCNC(=O)C[n+]1c(/N=N/c2ccc(N(CCO)CCO)cc2)ccc2ccccc21.Cn1cc[n+](C)c1SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.O=C(C[n+]1cccc2c(/N=N/c3ccc(N(CCO)CCO)cc3)cccc21)NCCS.SCC[n+]1ccc(/N=N/c2ccc(N3CCCC3)c3ccccc23)c2ccccc21.[H]/N=C(\N)SCCNC(=O)C[n+]1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)c2ccccc21.
What is the InChIKey of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol?
The InChIKey is FXTSTRLRNMCMRR-UHFFFAOYSA-T. The full InChI is InChI=1S/C29H33N6O3S.C28H34N7O3S.C26H33N4O4S.C25H24N4S.C24H29N7O3S.C23H27N5O3S.C23H27N4O3S.C23H27N4OS.2C22H25N4OS.C21H23N4OS.C19H20N4S.2CH4/c1-33-16-5-4-8-29(33)39-21-15-30-28(38)22-35-26-7-3-2-6-23(26)9-14-27(35)32-31-24-10-12-25(13-11-24)34(17-19-36)18-20-37;1-32-14-15-33(2)28(32)39-20-12-29-27(38)21-35-13-11-25(24-5-3-4-6-26(24)35)31-30-22-7-9-23(10-8-22)34(16-18-36)17-19-37;1-2-34-26(33)35-20-6-5-14-30-15-13-24(23-7-3-4-8-25(23)30)28-27-21-9-11-22(12-10-21)29(16-18-31)17-19-32;30-18-17-29-16-13-23(21-9-3-4-10-24(21)29)27-26-22-11-12-25(28-14-5-6-15-28)20-8-2-1-7-19(20)22;25-24(26)35-16-10-27-23(34)17-31-11-9-21(20-3-1-2-4-22(20)31)29-28-18-5-7-19(8-6-18)30(12-14-32)13-15-33;29-14-12-27(13-15-30)19-8-6-18(7-9-19)25-26-21-4-1-5-22-20(21)3-2-11-28(22)17-23(31)24-10-16-32;1-18(30)31-17-14-27-11-10-22(21-4-2-3-5-23(21)27)25-24-19-6-8-20(9-7-19)26(12-15-28)13-16-29;1-16-14-19(26(4)5)15-17(2)23(16)25-24-21-10-11-27(12-13-29-18(3)28)22-9-7-6-8-20(21)22;1-16-15-21(20-7-5-6-8-22(20)26(16)4)24-23-18-9-11-19(12-10-18)25(3)13-14-28-17(2)27;1-4-26-14-13-21(20-7-5-6-8-22(20)26)24-23-18-9-11-19(12-10-18)25(3)15-16-28-17(2)27;1-16(26)27-15-14-25-13-5-6-19-20(7-4-8-21(19)25)23-22-17-9-11-18(12-10-17)24(2)3;1-22(13-14-24)16-10-8-15(9-11-16)20-21-18-6-3-7-19-17(18)5-4-12-23(19)2;;/h2-14,16,36-37H,15,17-22H2,1H3;3-11,13-15,36-37H,12,16-21H2,1-2H3;3-4,7-13,15,31-32H,2,5-6,14,16-20H2,1H3;1-4,7-13,16H,5-6,14-15,17-18H2;1-9,11,32-33H,10,12-17H2,(H3-,25,26,27,34);1-9,11,29-30H,10,12-17H2,(H-,24,31,32);2-11,28-29H,12-17H2,1H3;6-11,14-15H,12-13H2,1-5H3;5-12,15H,13-14H2,1-4H3;5-14H,4,15-16H2,1-3H3;4-13H,14-15H2,1-3H3;3-12H,13-14H2,1-2H3;2*1H4/q3*+1;;;;5*+1;;;/p+6.
What are the key properties of 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol?
2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol has a molecular weight of 5342.07 g/mol, XLogP of 51.27, 107 rotatable bonds, 21 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]acetyl]amino]ethyl carbamimidothioate;2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]acetamide;S-[2-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;2-[2-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-[2-(1-methylpyridin-1-ium-2-yl)sulfanylethyl]acetamide;2-[5-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]-N-(2-sulfanylethyl)acetamide;S-[2-[4-[[4-(dimethylamino)-2,6-dimethylphenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[5-[[4-(dimethylamino)phenyl]diazenyl]quinolin-1-ium-1-yl]ethyl] ethanethioate;S-[2-[4-[(1,2-dimethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;ethyl 4-[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]quinolin-1-ium-1-yl]butylsulfanylformate;S-[2-[4-[(1-ethylquinolin-1-ium-4-yl)diazenyl]-N-methylanilino]ethyl] ethanethioate;methane;2-[N-methyl-4-[(1-methylquinolin-1-ium-5-yl)diazenyl]anilino]ethanethiol;2-[4-[(4-pyrrolidin-1-ylnaphthalen-1-yl)diazenyl]quinolin-1-ium-1-yl]ethanethiol is sourced from PubChem (CID 158173893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).