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

C28H33N3O4P+ — CID 131718867

IUPACdihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol
SMILESCCC(C)(CC)C(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[P+](O)O
InChIInChI=1S/C28H31N3O.HO3P/c1-4-27(3,5-2)25(32)26-29-21-30-31(26)28(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24;1-4(2)3/h6-21,25,32H,4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyREFMOFNBNQWJHZ-UHFFFAOYSA-O
MW506.56 g/mol
LogP5.61
Rot. Bonds8

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

dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol (PubChem CID 131718867) has the molecular formula C28H33N3O4P+ and a molecular weight of 506.56 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol
PubChem CID131718867
Molecular FormulaC28H33N3O4P+
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Namedihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol
SMILESCCC(C)(CC)C(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[P+](O)O
InChIInChI=1S/C28H31N3O.HO3P/c1-4-27(3,5-2)25(32)26-29-21-30-31(26)28(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24;1-4(2)3/h6-21,25,32H,4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyREFMOFNBNQWJHZ-UHFFFAOYSA-O
XLogP5.61
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
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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Related Compounds

dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718879
dihydroxy(oxo)phosphanium;3-(2-ethyl-2-methyl-1-methylsulfonylbutyl)-1-trityl-1,2,4-triazole
CID 158975130
dihydroxy(oxo)phosphanium;[2-ethyl-2-methyl-1-(1-trityl-1,2,4-triazol-3-yl)butyl] acetate
CID 131718869
dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 67873025
1-phenyl-1-(2-propan-2-yl-1,2,4-triazol-3-yl)propan-1-ol
CID 112744377
3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718915
5-(4-methylphenyl)-1-trityl-1,2,4-triazole
CID 22358185
dihydroxy(oxo)phosphanium;3-(3-ethylpent-1-ynyl)-1-trityl-1,2,4-triazole
CID 67571019
dihydroxy(oxo)phosphanium;3-(3-ethyl-1,1-difluoropentyl)-1-trityl-1,2,4-triazole
CID 67571937
2-methyl-2-phenyl-1-(1-propylimidazol-2-yl)propan-1-ol
CID 63975212
N-[(1-trityltetrazol-5-yl)methyl]propanamide
CID 125452651
1,1-diphenylethyl-hydroxy-oxophosphanium
CID 174317927

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol?
The IUPAC name of dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol (CID 131718867) is dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol.
What is the SMILES notation for dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol?
The canonical SMILES for dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol is CCC(C)(CC)C(O)c1ncnn1C(c1ccccc1)(c1ccccc1)c1ccccc1.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol?
The InChIKey is REFMOFNBNQWJHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N3O.HO3P/c1-4-27(3,5-2)25(32)26-29-21-30-31(26)28(22-15-9-6-10-16-22,23-17-11-7-12-18-23)24-19-13-8-14-20-24;1-4(2)3/h6-21,25,32H,4-5H2,1-3H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol?
dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol has a molecular weight of 506.56 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol is sourced from PubChem (CID 131718867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).