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

C133H148N28O20S — CID 162063029

About 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

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 (PubChem CID 162063029) has the molecular formula C133H148N28O20S and a molecular weight of 2490.89 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-[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 Name: 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
• PubChem CID: 162063029
• Molecular Formula: C133H148N28O20S
• Molecular Weight: 2490.89 g/mol
• Exact Mass: 2489.11
• IUPAC Name: 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
• SMILES: CC(C)COC(=O)c1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)nc1.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=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC(CC(C4)C2)C3)CC1
• InChI: InChI=1S/C29H34N6O5.C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4/c1-39-25-19-21(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;1-18(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/h2-3,5-8,19H,4,9-18,20H2,1H3;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
• InChIKey: ZACAFIVNTHQUMD-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 509.91 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 32
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2490.89
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', '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-[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?

The IUPAC name of 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) is 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.

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-[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-[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.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=C1c2ccccc2C(=O)c2c1n[n+]([O-])n2CCCN1CCN(C23CC4CC(CC(C4)C2)C3)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-[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 ZACAFIVNTHQUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5.C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4/c1-39-25-19-21(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;1-18(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/h2-3,5-8,19H,4,9-18,20H2,1H3;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.

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-[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-[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 2490.89 g/mol, XLogP of 9.57, 32 rotatable bonds, 0 hydrogen bond donors, and 44 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-[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 162063029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).