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

C158H178N36O23S2 — CID 158069362

About 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-(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 (PubChem CID 158069362) has the molecular formula C158H178N36O23S2 and a molecular weight of 3013.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158069362
• Molecular Formula: C158H178N36O23S2
• Molecular Weight: 3013.52 g/mol
• Exact Mass: 3011.33
• IUPAC Name: 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
• SMILES: 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.Cc1ccc(-c2ccc(CN3CCOCC3)cc2CN2CCN(c3ccc(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1
• InChI: InChI=1S/C42H44N6O4.C35H41N7O3S.C31H35N9O5S.C28H33N9O6.C22H25N5O5/c1-30-8-13-33(14-9-30)36-17-12-32(28-45-23-25-52-26-24-45)27-34(36)29-44-19-21-46(22-20-44)35-15-10-31(11-16-35)5-4-18-47-40-39(43-48(47)51)41(49)37-6-2-3-7-38(37)42(40)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;1-32(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;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/h2-3,6-17,27H,4-5,18-26,28-29H2,1H3;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;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;4-5,14H,1-3,6-13H2
• InChIKey: FLQDEKANCGITJU-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 655.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 52
• Rotatable Bonds: 48
• Heavy Atoms: 219
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3013.52
LogP ≤ 5	15.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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.Cc1ccc(-c2ccc(CN3CCOCC3)cc2CN2CCN(c3ccc(CCCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.O=C1c2ccc([N+](=O)[O-])cc2C(=O)c2c1n[n+]([O-])n2CCCN1CCC2(CCCC2)CC1.

What is the InChIKey of 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?

The InChIKey is FLQDEKANCGITJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N6O4.C35H41N7O3S.C31H35N9O5S.C28H33N9O6.C22H25N5O5/c1-30-8-13-33(14-9-30)36-17-12-32(28-45-23-25-52-26-24-45)27-34(36)29-44-19-21-46(22-20-44)35-15-10-31(11-16-35)5-4-18-47-40-39(43-48(47)51)41(49)37-6-2-3-7-38(37)42(40)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;1-32(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;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/h2-3,6-17,27H,4-5,18-26,28-29H2,1H3;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;3-4,7,9,17-18,29H,5-6,8,10-16H2,1-2H3;4-5,14H,1-3,6-13H2.

What are the key properties of 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-(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 has a molecular weight of 3013.52 g/mol, XLogP of 15.78, 48 rotatable bonds, 2 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158069362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).