dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol

C28H33N3O4P+ — CID 67571007

IUPACdihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol
SMILESCCC(CC)CC(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[P+](O)O
InChIInChI=1S/C28H31N3O.HO3P/c1-3-22(4-2)20-26(32)27-29-21-30-31(27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-4(2)3/h5-19,21-22,26,32H,3-4,20H2,1-2H3;(H-,1,2,3)/p+1
InChIKeyGTVIVHRUHBQGIX-UHFFFAOYSA-O
MW506.56 g/mol
LogP5.61
Rot. Bonds9

About dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol

dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol (PubChem CID 67571007) has the molecular formula C28H33N3O4P+ and a molecular weight of 506.56 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol
PubChem CID67571007
Molecular FormulaC28H33N3O4P+
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Namedihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol
SMILESCCC(CC)CC(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[P+](O)O
InChIInChI=1S/C28H31N3O.HO3P/c1-3-22(4-2)20-26(32)27-29-21-30-31(27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-4(2)3/h5-19,21-22,26,32H,3-4,20H2,1-2H3;(H-,1,2,3)/p+1
InChIKeyGTVIVHRUHBQGIX-UHFFFAOYSA-O
XLogP5.61
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol?
The IUPAC name of dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol (CID 67571007) is dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol.
What is the SMILES notation for dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol?
The canonical SMILES for dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol is CCC(CC)CC(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol?
The InChIKey is GTVIVHRUHBQGIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O.HO3P/c1-3-22(4-2)20-26(32)27-29-21-30-31(27)28(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25;1-4(2)3/h5-19,21-22,26,32H,3-4,20H2,1-2H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol?
dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol has a molecular weight of 506.56 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;3-ethyl-1-(2-trityl-1,2,4-triazol-3-yl)pentan-1-ol is sourced from PubChem (CID 67571007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).