[1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride

C38H43Cl3N8O6 — CID 169429526

About [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride

[1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride (PubChem CID 169429526) has the molecular formula C38H43Cl3N8O6 and a molecular weight of 814.17 g/mol. Its IUPAC name is [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride.

Molecular Properties

• Compound Name: [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride
• PubChem CID: 169429526
• Molecular Formula: C38H43Cl3N8O6
• Molecular Weight: 814.17 g/mol
• Exact Mass: 812.24
• IUPAC Name: [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6c[n+](COC(C)=O)cn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.[Cl-]
• InChI: InChI=1S/C38H43Cl2N8O6.ClH/c1-4-27(2)48-37(50)47(24-42-48)32-8-6-30(7-9-32)44-15-17-45(18-16-44)31-10-12-33(13-11-31)51-20-34-21-53-38(54-34,35-14-5-29(39)19-36(35)40)22-46-25-43(23-41-46)26-52-28(3)49;/h5-14,19,23-25,27,34H,4,15-18,20-22,26H2,1-3H3;1H/q+1;/p-1
• InChIKey: VDMKAMPDZPJINE-UHFFFAOYSA-M
• XLogP: 1.99
• TPSA: 121.99 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.17
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride?

The IUPAC name of [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride (CID 169429526) is [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride.

What is the SMILES notation for [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride?

The canonical SMILES for [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6c[n+](COC(C)=O)cn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O.[Cl-].

What is the InChIKey of [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride?

The InChIKey is VDMKAMPDZPJINE-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H43Cl2N8O6.ClH/c1-4-27(2)48-37(50)47(24-42-48)32-8-6-30(7-9-32)44-15-17-45(18-16-44)31-10-12-33(13-11-31)51-20-34-21-53-38(54-34,35-14-5-29(39)19-36(35)40)22-46-25-43(23-41-46)26-52-28(3)49;/h5-14,19,23-25,27,34H,4,15-18,20-22,26H2,1-3H3;1H/q+1;/p-1.

What are the key properties of [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride?

[1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride has a molecular weight of 814.17 g/mol, XLogP of 1.99, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]-1,2,4-triazol-4-ium-4-yl]methyl acetate chloride is sourced from PubChem (CID 169429526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).