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

C128H138N28O21S — CID 164973290

IUPAC3-[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
SMILESCC(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.COc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)c([N+](=O)[O-])c1.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
InChIInChI=1S/C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4.C24H24N6O6/c1-18(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;1-36-16-7-8-19(20(15-16)29(33)34)27-13-11-26(12-14-27)9-4-10-28-22-21(25-30(28)35)23(31)17-5-2-3-6-18(17)24(22)32/h3-4,6-9,16,18H,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;2-3,5-8,15H,4,9-14H2,1H3
InChIKeyDKRAKXOQLFFAQN-UHFFFAOYSA-N
MW2436.75 g/mol
LogP9.64
Rot. Bonds31

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-(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

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 (PubChem CID 164973290) has the molecular formula C128H138N28O21S and a molecular weight of 2436.75 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-(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.

Molecular Properties

Compound Name3-[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
PubChem CID164973290
Molecular FormulaC128H138N28O21S
Molecular Weight2436.75 g/mol
Exact Mass2435.03
IUPAC Name3-[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
SMILESCC(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.COc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)c([N+](=O)[O-])c1.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
InChIInChI=1S/C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4.C24H24N6O6/c1-18(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;1-36-16-7-8-19(20(15-16)29(33)34)27-13-11-26(12-14-27)9-4-10-28-22-21(25-30(28)35)23(31)17-5-2-3-6-18(17)24(22)32/h3-4,6-9,16,18H,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;2-3,5-8,15H,4,9-14H2,1H3
InChIKeyDKRAKXOQLFFAQN-UHFFFAOYSA-N
XLogP9.64
TPSA540.58 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds31
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002436.75
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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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-(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?
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-(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) 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-(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.
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-(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?
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-(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 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.COc1ccc(N2CCN(CCCn3c4c(n[n+]3[O-])C(=O)c3ccccc3C4=O)CC2)c([N+](=O)[O-])c1.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-(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?
The InChIKey is DKRAKXOQLFFAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5.C27H33N5O3.C25H24N6O3S.C25H27N5O4.C24H24N6O6/c1-18(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;1-36-16-7-8-19(20(15-16)29(33)34)27-13-11-26(12-14-27)9-4-10-28-22-21(25-30(28)35)23(31)17-5-2-3-6-18(17)24(22)32/h3-4,6-9,16,18H,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;2-3,5-8,15H,4,9-14H2,1H3.
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-(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?
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 has a molecular weight of 2436.75 g/mol, XLogP of 9.64, 31 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-(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 is sourced from PubChem (CID 164973290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).