3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate

C290H323ClN64O43S3 — CID 157101569

IUPAC3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)COC(=O)c1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)nc1.CCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccc5nc(N6CCCCC6)sc5c4)CC3)c1C2=O.CN(C)C(=O)CCCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O.CN(C)CCCC(Cc1ccc2c(c1)C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O)Sc1ccccc1.COc1cc(C)ccc1N1CCN(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)CC1.COc1cc(CN2CCOCC2)ccc1N1CCN(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)CC1.Cc1nc2ccc(N3CCN(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)cc2s1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCc1ccc(N2CCN(Cc3cc(CN4CCOCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C41H41ClN6O4.C35H41N7O3S.C31H35N9O5S.C29H34N6O5.C28H33N9O6.C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4.C22H25N5O5/c42-33-12-10-31(11-13-33)35-16-9-30(27-45-22-24-52-25-23-45)26-32(35)28-44-18-20-46(21-19-44)34-14-7-29(8-15-34)4-3-17-47-39-38(43-48(47)51)40(49)36-5-1-2-6-37(36)41(39)50;1-38(2)17-8-12-28(46-27-10-4-3-5-11-27)24-26-14-15-29-30(25-26)34(43)32-33(35(29)44)41(42(45)37-32)19-9-18-39-20-22-40(23-21-39)31-13-6-7-16-36-31;1-2-32-24-18-21-22(19-25(24)39(43)44)29(41)27-28(30(21)42)38(40(45)34-27)12-6-9-35-13-15-36(16-14-35)20-7-8-23-26(17-20)46-31(33-23)37-10-4-3-5-11-37;1-39-25-19-21(20-32-15-17-40-18-16-32)7-8-24(25)33-13-11-31(12-14-33)9-4-10-34-27-26(30-35(34)38)28(36)22-5-2-3-6-23(22)29(27)37;1-32(2)24(38)8-5-10-29-21-17-19-20(18-22(21)36(41)42)27(39)25-26(28(19)40)35(37(43)31-25)12-6-11-33-13-15-34(16-14-33)23-7-3-4-9-30-23;1-18(2)17-38-27(36)19-8-9-22(28-16-19)31-14-12-30(13-15-31)10-5-11-32-24-23(29-33(32)37)25(34)20-6-3-4-7-21(20)26(24)35;33-25-21-4-1-2-5-22(21)26(34)24-23(25)28-32(35)31(24)7-3-6-29-8-10-30(11-9-29)27-15-18-12-19(16-27)14-20(13-18)17-27;1-16-26-20-8-7-17(15-21(20)35-16)29-13-11-28(12-14-29)9-4-10-30-23-22(27-31(30)34)24(32)18-5-2-3-6-19(18)25(23)33;1-17-8-9-20(21(16-17)34-2)28-14-12-27(13-15-28)10-5-11-29-23-22(26-30(29)33)24(31)18-6-3-4-7-19(18)25(23)32;28-20-16-5-4-15(26(30)31)14-17(16)21(29)19-18(20)23-27(32)25(19)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22/h1-2,5-16,26H,3-4,17-25,27-28H2;3-7,10-11,13-16,25,28H,8-9,12,17-24H2,1-2H3;7-8,17-19,32H,2-6,9-16H2,1H3;2-3,5-8,19H,4,9-18,20H2,1H3;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;3-4,6-9,16,18H,5,10-15,17H2,1-2H3;1-2,4-5,18-20H,3,6-17H2;2-3,5-8,15H,4,9-14H2,1H3;3-4,6-9,16H,5,10-15H2,1-2H3;4-5,14H,1-3,6-13H2
InChIKeyAFVAAHHLAAEXEC-UHFFFAOYSA-N
MW5524.83 g/mol
LogP25.69
Rot. Bonds80

About 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate

3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 157101569) has the molecular formula C290H323ClN64O43S3 and a molecular weight of 5524.83 g/mol. Its IUPAC name is 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID157101569
Molecular FormulaC290H323ClN64O43S3
Molecular Weight5524.83 g/mol
Exact Mass5520.39
IUPAC Name3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)COC(=O)c1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)nc1.CCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccc5nc(N6CCCCC6)sc5c4)CC3)c1C2=O.CN(C)C(=O)CCCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O.CN(C)CCCC(Cc1ccc2c(c1)C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O)Sc1ccccc1.COc1cc(C)ccc1N1CCN(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)CC1.COc1cc(CN2CCOCC2)ccc1N1CCN(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)CC1.Cc1nc2ccc(N3CCN(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)cc2s1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCc1ccc(N2CCN(Cc3cc(CN4CCOCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C41H41ClN6O4.C35H41N7O3S.C31H35N9O5S.C29H34N6O5.C28H33N9O6.C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4.C22H25N5O5/c42-33-12-10-31(11-13-33)35-16-9-30(27-45-22-24-52-25-23-45)26-32(35)28-44-18-20-46(21-19-44)34-14-7-29(8-15-34)4-3-17-47-39-38(43-48(47)51)40(49)36-5-1-2-6-37(36)41(39)50;1-38(2)17-8-12-28(46-27-10-4-3-5-11-27)24-26-14-15-29-30(25-26)34(43)32-33(35(29)44)41(42(45)37-32)19-9-18-39-20-22-40(23-21-39)31-13-6-7-16-36-31;1-2-32-24-18-21-22(19-25(24)39(43)44)29(41)27-28(30(21)42)38(40(45)34-27)12-6-9-35-13-15-36(16-14-35)20-7-8-23-26(17-20)46-31(33-23)37-10-4-3-5-11-37;1-39-25-19-21(20-32-15-17-40-18-16-32)7-8-24(25)33-13-11-31(12-14-33)9-4-10-34-27-26(30-35(34)38)28(36)22-5-2-3-6-23(22)29(27)37;1-32(2)24(38)8-5-10-29-21-17-19-20(18-22(21)36(41)42)27(39)25-26(28(19)40)35(37(43)31-25)12-6-11-33-13-15-34(16-14-33)23-7-3-4-9-30-23;1-18(2)17-38-27(36)19-8-9-22(28-16-19)31-14-12-30(13-15-31)10-5-11-32-24-23(29-33(32)37)25(34)20-6-3-4-7-21(20)26(24)35;33-25-21-4-1-2-5-22(21)26(34)24-23(25)28-32(35)31(24)7-3-6-29-8-10-30(11-9-29)27-15-18-12-19(16-27)14-20(13-18)17-27;1-16-26-20-8-7-17(15-21(20)35-16)29-13-11-28(12-14-29)9-4-10-30-23-22(27-31(30)34)24(32)18-5-2-3-6-19(18)25(23)33;1-17-8-9-20(21(16-17)34-2)28-14-12-27(13-15-28)10-5-11-29-23-22(26-30(29)33)24(31)18-6-3-4-7-19(18)25(23)32;28-20-16-5-4-15(26(30)31)14-17(16)21(29)19-18(20)23-27(32)25(19)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22/h1-2,5-16,26H,3-4,17-25,27-28H2;3-7,10-11,13-16,25,28H,8-9,12,17-24H2,1-2H3;7-8,17-19,32H,2-6,9-16H2,1H3;2-3,5-8,19H,4,9-18,20H2,1H3;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;3-4,6-9,16,18H,5,10-15,17H2,1-2H3;1-2,4-5,18-20H,3,6-17H2;2-3,5-8,15H,4,9-14H2,1H3;3-4,6-9,16H,5,10-15H2,1-2H3;4-5,14H,1-3,6-13H2
InChIKeyAFVAAHHLAAEXEC-UHFFFAOYSA-N
XLogP25.69
TPSA1164.98 Ų
H-Bond Donors2
H-Bond Acceptors96
Rotatable Bonds80
Heavy Atoms401
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005524.83
LogP ≤ 525.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1096

Analyze 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-[3-(8-Azaspiro[4.5]decan-8-yl)propyl]-6-nitro-1-oxidobenzo[f]benzotriazol-1-ium-4,9-dione;methane;1-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3-oxidotriazolo[4,5-g]quinazolin-3-ium-4,9-dione;3-[3-[4-(3-methyl-4-pyridinyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinazolin-1-ium-4,9-dione;3-[3-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]propyl]-1-oxidotriazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-[3-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]propyl]benzo[f]benzotriazol-3-ium-4,9-dione;1-oxido-3-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]triazolo[4,5-g]quinolin-1-ium-4,9-dione;3-oxido-1-(3-pyridin-2-ylpropyl)benzo[f]benzotriazol-3-ium-4,9-dione
CID 158020683
3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 158069362
3-[3-[4-(1-Adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[3-(2,2-dimethylpropylamino)-4-methylphenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate;2-oxido-3-[3-(4-pyridin-3-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione
CID 160252090
3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione
CID 161280213
3-[3-[4-(1-Adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate
CID 162063029
3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[(3,5-dimethyl-1-adamantyl)amino]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;3-[4-(6-methoxy-1,3-benzothiazol-2-yl)butyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methylphenyl)piperazin-1-yl]propyl]-2-oxido-6-(2-phenylsulfanylethylamino)benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propyl]-2-oxidotriazolo[4,5-g]quinolin-2-ium-4,9-dione;2-oxido-3-[3-[(4-oxo-5-phenyl-1,3-oxazolidin-2-ylidene)amino]propyl]benzo[f]benzotriazol-2-ium-4,9-dione
CID 164972013
3-[3-[4-(1-Adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate
CID 164973290
6-[5-(Dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-methylphenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione
CID 165106571

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate (CID 157101569) is 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)COC(=O)c1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)nc1.CCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccc5nc(N6CCCCC6)sc5c4)CC3)c1C2=O.CN(C)C(=O)CCCNc1cc2c(cc1[N+](=O)[O-])C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O.CN(C)CCCC(Cc1ccc2c(c1)C(=O)c1n[n+]([O-])n(CCCN3CCN(c4ccccn4)CC3)c1C2=O)Sc1ccccc1.COc1cc(C)ccc1N1CCN(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)CC1.COc1cc(CN2CCOCC2)ccc1N1CCN(CCCn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)CC1.Cc1nc2ccc(N3CCN(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)CC3)cc2s1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCc1ccc(N2CCN(Cc3cc(CN4CCOCC4)ccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is AFVAAHHLAAEXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClN6O4.C35H41N7O3S.C31H35N9O5S.C29H34N6O5.C28H33N9O6.C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4.C22H25N5O5/c42-33-12-10-31(11-13-33)35-16-9-30(27-45-22-24-52-25-23-45)26-32(35)28-44-18-20-46(21-19-44)34-14-7-29(8-15-34)4-3-17-47-39-38(43-48(47)51)40(49)36-5-1-2-6-37(36)41(39)50;1-38(2)17-8-12-28(46-27-10-4-3-5-11-27)24-26-14-15-29-30(25-26)34(43)32-33(35(29)44)41(42(45)37-32)19-9-18-39-20-22-40(23-21-39)31-13-6-7-16-36-31;1-2-32-24-18-21-22(19-25(24)39(43)44)29(41)27-28(30(21)42)38(40(45)34-27)12-6-9-35-13-15-36(16-14-35)20-7-8-23-26(17-20)46-31(33-23)37-10-4-3-5-11-37;1-39-25-19-21(20-32-15-17-40-18-16-32)7-8-24(25)33-13-11-31(12-14-33)9-4-10-34-27-26(30-35(34)38)28(36)22-5-2-3-6-23(22)29(27)37;1-32(2)24(38)8-5-10-29-21-17-19-20(18-22(21)36(41)42)27(39)25-26(28(19)40)35(37(43)31-25)12-6-11-33-13-15-34(16-14-33)23-7-3-4-9-30-23;1-18(2)17-38-27(36)19-8-9-22(28-16-19)31-14-12-30(13-15-31)10-5-11-32-24-23(29-33(32)37)25(34)20-6-3-4-7-21(20)26(24)35;33-25-21-4-1-2-5-22(21)26(34)24-23(25)28-32(35)31(24)7-3-6-29-8-10-30(11-9-29)27-15-18-12-19(16-27)14-20(13-18)17-27;1-16-26-20-8-7-17(15-21(20)35-16)29-13-11-28(12-14-29)9-4-10-30-23-22(27-31(30)34)24(32)18-5-2-3-6-19(18)25(23)33;1-17-8-9-20(21(16-17)34-2)28-14-12-27(13-15-28)10-5-11-29-23-22(26-30(29)33)24(31)18-6-3-4-7-19(18)25(23)32;28-20-16-5-4-15(26(30)31)14-17(16)21(29)19-18(20)23-27(32)25(19)11-3-10-24-12-8-22(9-13-24)6-1-2-7-22/h1-2,5-16,26H,3-4,17-25,27-28H2;3-7,10-11,13-16,25,28H,8-9,12,17-24H2,1-2H3;7-8,17-19,32H,2-6,9-16H2,1H3;2-3,5-8,19H,4,9-18,20H2,1H3;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;3-4,6-9,16,18H,5,10-15,17H2,1-2H3;1-2,4-5,18-20H,3,6-17H2;2-3,5-8,15H,4,9-14H2,1H3;3-4,6-9,16H,5,10-15H2,1-2H3;4-5,14H,1-3,6-13H2.
What are the key properties of 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate?
3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 5524.83 g/mol, XLogP of 25.69, 80 rotatable bonds, 2 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1-adamantyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-(8-azaspiro[4.5]decan-8-yl)propyl]-6-nitro-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[4-[[2-(4-chlorophenyl)-5-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]phenyl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;6-[5-(dimethylamino)-2-phenylsulfanylpentyl]-2-oxido-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-4,9-dione;N,N-dimethyl-4-[[6-nitro-2-oxido-4,9-dioxo-1-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzo[f]benzotriazol-2-ium-7-yl]amino]butanamide;7-(ethylamino)-6-nitro-2-oxido-1-[3-[4-(2-piperidin-1-yl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]benzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-[2-methoxy-4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[3-[4-(2-methyl-1,3-benzothiazol-6-yl)piperazin-1-yl]propyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-methylpropyl 6-[4-[3-(2-oxido-4,9-dioxobenzo[f]benzotriazol-2-ium-3-yl)propyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 157101569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).