[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 diethyl phosphate

C40H50Cl2N8O8P+ — CID 162478072

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 diethyl phosphate

[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 diethyl phosphate (PubChem CID 162478072) has the molecular formula C40H50Cl2N8O8P+ and a molecular weight of 872.77 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 diethyl phosphate.

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 diethyl phosphate
• PubChem CID: 162478072
• Molecular Formula: C40H50Cl2N8O8P+
• Molecular Weight: 872.77 g/mol
• Exact Mass: 871.29
• 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 diethyl phosphate
• SMILES: CCOP(=O)(OCC)OC[n+]1cnn(CC2(c3ccc(Cl)cc3Cl)OCC(COc3ccc(N4CCN(c5ccc(-n6cnn(C(C)CC)c6=O)cc5)CC4)cc3)O2)c1
• InChI: InChI=1S/C40H50Cl2N8O8P/c1-5-30(4)50-39(51)49(27-44-50)34-11-9-32(10-12-34)46-18-20-47(21-19-46)33-13-15-35(16-14-33)53-23-36-24-54-40(58-36,37-17-8-31(41)22-38(37)42)25-48-28-45(26-43-48)29-57-59(52,55-6-2)56-7-3/h8-17,22,26-28,30,36H,5-7,18-21,23-25,29H2,1-4H3/q+1
• InChIKey: CLQGVCYOAFXHPG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 140.45 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.77
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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': 'phosphor', '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 diethyl phosphate?

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 diethyl phosphate (CID 162478072) 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 diethyl phosphate.

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 diethyl phosphate?

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 diethyl phosphate is CCOP(=O)(OCC)OC[n+]1cnn(CC2(c3ccc(Cl)cc3Cl)OCC(COc3ccc(N4CCN(c5ccc(-n6cnn(C(C)CC)c6=O)cc5)CC4)cc3)O2)c1.

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 diethyl phosphate?

The InChIKey is CLQGVCYOAFXHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50Cl2N8O8P/c1-5-30(4)50-39(51)49(27-44-50)34-11-9-32(10-12-34)46-18-20-47(21-19-46)33-13-15-35(16-14-33)53-23-36-24-54-40(58-36,37-17-8-31(41)22-38(37)42)25-48-28-45(26-43-48)29-57-59(52,55-6-2)56-7-3/h8-17,22,26-28,30,36H,5-7,18-21,23-25,29H2,1-4H3/q+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 diethyl phosphate?

[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 diethyl phosphate has a molecular weight of 872.77 g/mol, XLogP of 6.62, 18 rotatable bonds, 0 hydrogen bond donors, and 15 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 diethyl phosphate is sourced from PubChem (CID 162478072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).