3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium

C283H316N38O18S14+14 — CID 158983462

IUPAC3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium
SMILESCC[n+]1ccccc1/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cccc[n+]3C)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc2c3c(cccc13)C(=O)N(CCSSCCN1C(=O)c3cccc4c(N(C)CCC[N+](C)(C)C)ccc(c34)C1=O)C2=O.CN(CCSSCCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1)c1ccc(/C=C/c2cccc[n+]2C)cc1.CN1C(=O)c2cccc3c(NCCC[n+]4ccn(CCSSCCn5cc[n+](CCCNc6ccc7c8c(cccc68)C(=O)N(C)C7=O)c5)c4)ccc(c23)C1=O.COc1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(OC)c5ccccc45)c4ccccc43)c3ccccc23)c2ccccc12.C[N+](C)(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCSSCCN1C(=O)c3cccc4c(NCCC[N+](C)(C)C)ccc(c34)C1=O)C2=O.C[n+]1ccn(CCCNc2ccc3c4c(cccc24)C(=O)N(CCSSCCN2C(=O)c4cccc5c(NCCCn6cc[n+](C)c6)ccc(c45)C2=O)C3=O)c1
InChIInChI=1S/C48H42N2O2S2.2C42H42N8O4S2.C42H54N6O4S2.C40H48N6O4S2.C35H42N4S2.C34H40N4S2/c1-51-47-25-23-35(39-11-3-5-15-43(39)47)19-21-37-27-29-49(45-17-9-7-13-41(37)45)31-33-53-54-34-32-50-30-28-38(42-14-8-10-18-46(42)50)22-20-36-24-26-48(52-2)44-16-6-4-12-40(36)44;1-45-39(51)31-9-3-7-29-35(13-11-33(37(29)31)41(45)53)43-15-5-17-47-19-21-49(27-47)23-25-55-56-26-24-50-22-20-48(28-50)18-6-16-44-36-14-12-34-38-30(36)8-4-10-32(38)40(52)46(2)42(34)54;1-45-19-21-47(27-45)17-5-15-43-35-13-11-33-37-29(35)7-3-9-31(37)39(51)49(41(33)53)23-25-55-56-26-24-50-40(52)32-10-4-8-30-36(14-12-34(38(30)32)42(50)54)44-16-6-18-48-22-20-46(2)28-48;1-43(21-11-25-47(3,4)5)35-19-17-33-37-29(35)13-9-15-31(37)39(49)45(41(33)51)23-27-53-54-28-24-46-40(50)32-16-10-14-30-36(20-18-34(38(30)32)42(46)52)44(2)22-12-26-48(6,7)8;1-45(2,3)23-9-19-41-33-17-15-31-35-27(33)11-7-13-29(35)37(47)43(39(31)49)21-25-51-52-26-22-44-38(48)30-14-8-12-28-34(42-20-10-24-46(4,5)6)18-16-32(36(28)30)40(44)50;1-5-39-25-9-7-11-35(39)23-17-31-15-21-34(22-16-31)38(4)27-29-41-40-28-26-37(3)33-19-13-30(14-20-33)12-18-32-10-6-8-24-36(32)2;1-35-23-7-5-9-31(35)17-11-29-13-19-33(20-14-29)37(3)25-27-39-40-28-26-38(4)34-21-15-30(16-22-34)12-18-32-10-6-8-24-36(32)2/h3-30H,31-34H2,1-2H3;2*3-4,7-14,19-22,27-28H,5-6,15-18,23-26H2,1-2H3;9-10,13-20H,11-12,21-28H2,1-8H3;7-8,11-18H,9-10,19-26H2,1-6H3;6-25H,5,26-29H2,1-4H3;5-24H,25-28H2,1-4H3/q+2;;;+2;;2*+2/p+6/b21-19+,22-20+;;;;;;
InChIKeyJPGXQNZVMXGDJG-ODHAYHGCSA-T
MW4986.83 g/mol
LogP48.90
Rot. Bonds108

About 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium

3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium (PubChem CID 158983462) has the molecular formula C283H316N38O18S14+14 and a molecular weight of 4986.83 g/mol. Its IUPAC name is 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium.

Molecular Properties

Compound Name3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium
PubChem CID158983462
Molecular FormulaC283H316N38O18S14+14
Molecular Weight4986.83 g/mol
Exact Mass4982.10
IUPAC Name3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium
SMILESCC[n+]1ccccc1/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cccc[n+]3C)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc2c3c(cccc13)C(=O)N(CCSSCCN1C(=O)c3cccc4c(N(C)CCC[N+](C)(C)C)ccc(c34)C1=O)C2=O.CN(CCSSCCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1)c1ccc(/C=C/c2cccc[n+]2C)cc1.CN1C(=O)c2cccc3c(NCCC[n+]4ccn(CCSSCCn5cc[n+](CCCNc6ccc7c8c(cccc68)C(=O)N(C)C7=O)c5)c4)ccc(c23)C1=O.COc1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(OC)c5ccccc45)c4ccccc43)c3ccccc23)c2ccccc12.C[N+](C)(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCSSCCN1C(=O)c3cccc4c(NCCC[N+](C)(C)C)ccc(c34)C1=O)C2=O.C[n+]1ccn(CCCNc2ccc3c4c(cccc24)C(=O)N(CCSSCCN2C(=O)c4cccc5c(NCCCn6cc[n+](C)c6)ccc(c45)C2=O)C3=O)c1
InChIInChI=1S/C48H42N2O2S2.2C42H42N8O4S2.C42H54N6O4S2.C40H48N6O4S2.C35H42N4S2.C34H40N4S2/c1-51-47-25-23-35(39-11-3-5-15-43(39)47)19-21-37-27-29-49(45-17-9-7-13-41(37)45)31-33-53-54-34-32-50-30-28-38(42-14-8-10-18-46(42)50)22-20-36-24-26-48(52-2)44-16-6-4-12-40(36)44;1-45-39(51)31-9-3-7-29-35(13-11-33(37(29)31)41(45)53)43-15-5-17-47-19-21-49(27-47)23-25-55-56-26-24-50-22-20-48(28-50)18-6-16-44-36-14-12-34-38-30(36)8-4-10-32(38)40(52)46(2)42(34)54;1-45-19-21-47(27-45)17-5-15-43-35-13-11-33-37-29(35)7-3-9-31(37)39(51)49(41(33)53)23-25-55-56-26-24-50-40(52)32-10-4-8-30-36(14-12-34(38(30)32)42(50)54)44-16-6-18-48-22-20-46(2)28-48;1-43(21-11-25-47(3,4)5)35-19-17-33-37-29(35)13-9-15-31(37)39(49)45(41(33)51)23-27-53-54-28-24-46-40(50)32-16-10-14-30-36(20-18-34(38(30)32)42(46)52)44(2)22-12-26-48(6,7)8;1-45(2,3)23-9-19-41-33-17-15-31-35-27(33)11-7-13-29(35)37(47)43(39(31)49)21-25-51-52-26-22-44-38(48)30-14-8-12-28-34(42-20-10-24-46(4,5)6)18-16-32(36(28)30)40(44)50;1-5-39-25-9-7-11-35(39)23-17-31-15-21-34(22-16-31)38(4)27-29-41-40-28-26-37(3)33-19-13-30(14-20-33)12-18-32-10-6-8-24-36(32)2;1-35-23-7-5-9-31(35)17-11-29-13-19-33(20-14-29)37(3)25-27-39-40-28-26-38(4)34-21-15-30(16-22-34)12-18-32-10-6-8-24-36(32)2/h3-30H,31-34H2,1-2H3;2*3-4,7-14,19-22,27-28H,5-6,15-18,23-26H2,1-2H3;9-10,13-20H,11-12,21-28H2,1-8H3;7-8,11-18H,9-10,19-26H2,1-6H3;6-25H,5,26-29H2,1-4H3;5-24H,25-28H2,1-4H3/q+2;;;+2;;2*+2/p+6/b21-19+,22-20+;;;;;;
InChIKeyJPGXQNZVMXGDJG-ODHAYHGCSA-T
XLogP48.90
TPSA467.64 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds108
Heavy Atoms353
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004986.83
LogP ≤ 548.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Analyze 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium?
The IUPAC name of 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium (CID 158983462) is 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium.
What is the SMILES notation for 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium?
The canonical SMILES for 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium is CC[n+]1ccccc1/C=C/c1ccc(N(C)CCSSCCN(C)c2ccc(/C=C/c3cccc[n+]3C)cc2)cc1.CN(CCC[N+](C)(C)C)c1ccc2c3c(cccc13)C(=O)N(CCSSCCN1C(=O)c3cccc4c(N(C)CCC[N+](C)(C)C)ccc(c34)C1=O)C2=O.CN(CCSSCCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1)c1ccc(/C=C/c2cccc[n+]2C)cc1.CN1C(=O)c2cccc3c(NCCC[n+]4ccn(CCSSCCn5cc[n+](CCCNc6ccc7c8c(cccc68)C(=O)N(C)C7=O)c5)c4)ccc(c23)C1=O.COc1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(OC)c5ccccc45)c4ccccc43)c3ccccc23)c2ccccc12.C[N+](C)(C)CCCNc1ccc2c3c(cccc13)C(=O)N(CCSSCCN1C(=O)c3cccc4c(NCCC[N+](C)(C)C)ccc(c34)C1=O)C2=O.C[n+]1ccn(CCCNc2ccc3c4c(cccc24)C(=O)N(CCSSCCN2C(=O)c4cccc5c(NCCCn6cc[n+](C)c6)ccc(c45)C2=O)C3=O)c1.
What is the InChIKey of 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium?
The InChIKey is JPGXQNZVMXGDJG-ODHAYHGCSA-T. The full InChI is InChI=1S/C48H42N2O2S2.2C42H42N8O4S2.C42H54N6O4S2.C40H48N6O4S2.C35H42N4S2.C34H40N4S2/c1-51-47-25-23-35(39-11-3-5-15-43(39)47)19-21-37-27-29-49(45-17-9-7-13-41(37)45)31-33-53-54-34-32-50-30-28-38(42-14-8-10-18-46(42)50)22-20-36-24-26-48(52-2)44-16-6-4-12-40(36)44;1-45-39(51)31-9-3-7-29-35(13-11-33(37(29)31)41(45)53)43-15-5-17-47-19-21-49(27-47)23-25-55-56-26-24-50-22-20-48(28-50)18-6-16-44-36-14-12-34-38-30(36)8-4-10-32(38)40(52)46(2)42(34)54;1-45-19-21-47(27-45)17-5-15-43-35-13-11-33-37-29(35)7-3-9-31(37)39(51)49(41(33)53)23-25-55-56-26-24-50-40(52)32-10-4-8-30-36(14-12-34(38(30)32)42(50)54)44-16-6-18-48-22-20-46(2)28-48;1-43(21-11-25-47(3,4)5)35-19-17-33-37-29(35)13-9-15-31(37)39(49)45(41(33)51)23-27-53-54-28-24-46-40(50)32-16-10-14-30-36(20-18-34(38(30)32)42(46)52)44(2)22-12-26-48(6,7)8;1-45(2,3)23-9-19-41-33-17-15-31-35-27(33)11-7-13-29(35)37(47)43(39(31)49)21-25-51-52-26-22-44-38(48)30-14-8-12-28-34(42-20-10-24-46(4,5)6)18-16-32(36(28)30)40(44)50;1-5-39-25-9-7-11-35(39)23-17-31-15-21-34(22-16-31)38(4)27-29-41-40-28-26-37(3)33-19-13-30(14-20-33)12-18-32-10-6-8-24-36(32)2;1-35-23-7-5-9-31(35)17-11-29-13-19-33(20-14-29)37(3)25-27-39-40-28-26-38(4)34-21-15-30(16-22-34)12-18-32-10-6-8-24-36(32)2/h3-30H,31-34H2,1-2H3;2*3-4,7-14,19-22,27-28H,5-6,15-18,23-26H2,1-2H3;9-10,13-20H,11-12,21-28H2,1-8H3;7-8,11-18H,9-10,19-26H2,1-6H3;6-25H,5,26-29H2,1-4H3;5-24H,25-28H2,1-4H3/q+2;;;+2;;2*+2/p+6/b21-19+,22-20+;;;;;;.
What are the key properties of 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium?
3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium has a molecular weight of 4986.83 g/mol, XLogP of 48.90, 108 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[2-[1,3-dioxo-6-[3-(trimethylazaniumyl)propylamino]benzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl-trimethylazanium;N-[2-[2-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]ethyldisulfanyl]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]-1-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]quinolin-1-ium;6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-2-[2-[2-[6-[3-(3-methylimidazol-3-ium-1-yl)propylamino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]benzo[de]isoquinoline-1,3-dione;2-methyl-6-[3-[3-[2-[2-[3-[3-[(2-methyl-1,3-dioxobenzo[de]isoquinolin-6-yl)amino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propylamino]benzo[de]isoquinoline-1,3-dione;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;trimethyl-[3-[methyl-[2-[2-[2-[6-[methyl-[3-(trimethylazaniumyl)propyl]amino]-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyldisulfanyl]ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]amino]propyl]azanium is sourced from PubChem (CID 158983462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).