dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate

C30H35N3O5P+ — CID 131718869

About dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate

dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate (PubChem CID 131718869) has the molecular formula C30H35N3O5P+ and a molecular weight of 548.60 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate.

Molecular Properties

• Compound Name: dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate
• PubChem CID: 131718869
• Molecular Formula: C30H35N3O5P+
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.23
• IUPAC Name: dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate
• SMILES: CCC(C)(CC)C(OC(C)=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O
• InChI: InChI=1S/C30H33N3O2.HO3P/c1-5-29(4,6-2)27(35-23(3)34)28-31-22-33(32-28)30(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26;1-4(2)3/h7-22,27H,5-6H2,1-4H3;(H-,1,2,3)/p+1
• InChIKey: PSJRLVSQZPQCPE-UHFFFAOYSA-O
• XLogP: 6.18
• TPSA: 114.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate?

The IUPAC name of dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate (CID 131718869) is dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate.

What is the SMILES notation for dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate?

The canonical SMILES for dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate is CCC(C)(CC)C(OC(C)=O)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O.

What is the InChIKey of dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate?

The InChIKey is PSJRLVSQZPQCPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H33N3O2.HO3P/c1-5-29(4,6-2)27(35-23(3)34)28-31-22-33(32-28)30(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26;1-4(2)3/h7-22,27H,5-6H2,1-4H3;(H-,1,2,3)/p+1.

What are the key properties of dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate?

dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate has a molecular weight of 548.60 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate is sourced from PubChem (CID 131718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).