3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione

C172H155N25O20S — CID 165061808

About 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione

3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione (PubChem CID 165061808) has the molecular formula C172H155N25O20S and a molecular weight of 2924.35 g/mol. Its IUPAC name is 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione.

Molecular Properties

• Compound Name: 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione
• PubChem CID: 165061808
• Molecular Formula: C172H155N25O20S
• Molecular Weight: 2924.35 g/mol
• Exact Mass: 2922.16
• IUPAC Name: 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione
• SMILES: CC1(C)CCN(c2ccc(CCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)cc2)CC1.COc1cc(-c2ccc(C)cc2)ccc1CCn1c2c(n[n+]1[O-])C(=O)c1ccccc1C2=O.Cc1ccc(-c2ccccc2CN2CCN(c3ccc(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCN1CCC(CCCN2CCCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCc1ccc(-c2ccc3sc(CCc4ccccc4)nc3c2)cc1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCc1ccc(-c2cccc3ccc(=O)[nH]c23)cc1
• InChI: InChI=1S/C36H33N5O3.C33H24N4O3S.C27H18N4O4.C26H21N3O4.C25H33N5O3.C25H26N4O3/c1-25-10-14-27(15-11-25)30-7-3-2-6-28(30)24-38-20-22-39(23-21-38)29-16-12-26(13-17-29)18-19-40-34-33(37-41(40)44)35(42)31-8-4-5-9-32(31)36(34)43;38-32-25-8-4-5-9-26(25)33(39)31-30(32)35-37(40)36(31)19-18-22-10-13-23(14-11-22)24-15-16-28-27(20-24)34-29(41-28)17-12-21-6-2-1-3-7-21;32-22-13-12-18-4-3-7-19(23(18)28-22)17-10-8-16(9-11-17)14-15-30-25-24(29-31(30)35)26(33)20-5-1-2-6-21(20)27(25)34;1-16-7-9-17(10-8-16)19-12-11-18(22(15-19)33-2)13-14-28-24-23(27-29(28)32)25(30)20-5-3-4-6-21(20)26(24)31;31-24-20-8-2-3-9-21(20)25(32)23-22(24)26-30(33)29(23)18-17-28-15-10-19(11-16-28)7-6-14-27-12-4-1-5-13-27;1-25(2)12-15-27(16-13-25)18-9-7-17(8-10-18)11-14-28-22-21(26-29(28)32)23(30)19-5-3-4-6-20(19)24(22)31/h2-17H,18-24H2,1H3;1-11,13-16,20H,12,17-19H2;1-13H,14-15H2,(H,28,32);3-12,15H,13-14H2,1-2H3;2-3,8-9,19H,1,4-7,10-18H2;3-10H,11-16H2,1-2H3
• InChIKey: RIFARHVTWKNSSC-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 544.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2924.35
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

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': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione?

The IUPAC name of 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione (CID 165061808) is 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione.

What is the SMILES notation for 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione?

The canonical SMILES for 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione is CC1(C)CCN(c2ccc(CCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)cc2)CC1.COc1cc(-c2ccc(C)cc2)ccc1CCn1c2c(n[n+]1[O-])C(=O)c1ccccc1C2=O.Cc1ccc(-c2ccccc2CN2CCN(c3ccc(CCn4c5c(n[n+]4[O-])C(=O)c4ccccc4C5=O)cc3)CC2)cc1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCN1CCC(CCCN2CCCCC2)CC1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCc1ccc(-c2ccc3sc(CCc4ccccc4)nc3c2)cc1.O=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCc1ccc(-c2cccc3ccc(=O)[nH]c23)cc1.

What is the InChIKey of 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione?

The InChIKey is RIFARHVTWKNSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O3.C33H24N4O3S.C27H18N4O4.C26H21N3O4.C25H33N5O3.C25H26N4O3/c1-25-10-14-27(15-11-25)30-7-3-2-6-28(30)24-38-20-22-39(23-21-38)29-16-12-26(13-17-29)18-19-40-34-33(37-41(40)44)35(42)31-8-4-5-9-32(31)36(34)43;38-32-25-8-4-5-9-26(25)33(39)31-30(32)35-37(40)36(31)19-18-22-10-13-23(14-11-22)24-15-16-28-27(20-24)34-29(41-28)17-12-21-6-2-1-3-7-21;32-22-13-12-18-4-3-7-19(23(18)28-22)17-10-8-16(9-11-17)14-15-30-25-24(29-31(30)35)26(33)20-5-1-2-6-21(20)27(25)34;1-16-7-9-17(10-8-16)19-12-11-18(22(15-19)33-2)13-14-28-24-23(27-29(28)32)25(30)20-5-3-4-6-21(20)26(24)31;31-24-20-8-2-3-9-21(20)25(32)23-22(24)26-30(33)29(23)18-17-28-15-10-19(11-16-28)7-6-14-27-12-4-1-5-13-27;1-25(2)12-15-27(16-13-25)18-9-7-17(8-10-18)11-14-28-22-21(26-29(28)32)23(30)19-5-3-4-6-20(19)24(22)31/h2-17H,18-24H2,1H3;1-11,13-16,20H,12,17-19H2;1-13H,14-15H2,(H,28,32);3-12,15H,13-14H2,1-2H3;2-3,8-9,19H,1,4-7,10-18H2;3-10H,11-16H2,1-2H3.

What are the key properties of 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione?

3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione has a molecular weight of 2924.35 g/mol, XLogP of 22.42, 34 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(4,4-dimethylpiperidin-1-yl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[2-methoxy-4-(4-methylphenyl)phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;3-[2-[4-[4-[[2-(4-methylphenyl)phenyl]methyl]piperazin-1-yl]phenyl]ethyl]-2-oxidobenzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(2-oxo-1H-quinolin-8-yl)phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-[2-(2-phenylethyl)-1,3-benzothiazol-5-yl]phenyl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione;2-oxido-3-[2-[4-(3-piperidin-1-ylpropyl)piperidin-1-yl]ethyl]benzo[f]benzotriazol-2-ium-4,9-dione is sourced from PubChem (CID 165061808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).