dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole

C28H32IN3O3P+ — CID 131718879

IUPACdihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole
SMILESCCC(C)(CC)C(I)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O
InChIInChI=1S/C28H30IN3.HO3P/c1-4-27(3,5-2)25(29)26-30-21-32(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/h6-21,25H,4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyNTNQYQVUSYGCQW-UHFFFAOYSA-O
MW616.46 g/mol
LogP7.05
Rot. Bonds8

About dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole

dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole (PubChem CID 131718879) has the molecular formula C28H32IN3O3P+ and a molecular weight of 616.46 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole
PubChem CID131718879
Molecular FormulaC28H32IN3O3P+
Molecular Weight616.46 g/mol
Exact Mass616.12
IUPAC Namedihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole
SMILESCCC(C)(CC)C(I)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O
InChIInChI=1S/C28H30IN3.HO3P/c1-4-27(3,5-2)25(29)26-30-21-32(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/h6-21,25H,4-5H2,1-3H3;(H-,1,2,3)/p+1
InChIKeyNTNQYQVUSYGCQW-UHFFFAOYSA-O
XLogP7.05
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.46
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-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
3-(2-ethyl-1-methoxy-2-methylbutyl)-1-trityl-1,2,4-triazole
CID 131718915
dihydroxy(oxo)phosphanium;1-(1-trityl-1,2,4-triazol-3-yl)propan-1-one
CID 67873025
3-(3-ethyl-1-iodopentyl)-1-trityl-1,2,4-triazole
CID 67570872
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
dihydroxy(oxo)phosphanium;2-ethyl-2-methyl-1-(2-trityl-1,2,4-triazol-3-yl)butan-1-ol
CID 131718867
4-ethyl-4-[hydroxy-(1-trityl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboxylic acid
CID 175563898
1-trityl-1,2,4-triazole-3-carboxamide
CID 141176875
[3-[ethoxy(ethyl)phosphoryl]oxy-1-(1-trityl-1,2,4-triazol-3-yl)propyl] acetate
CID 57128207
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-trityl-1,2,4-triazol-3-yl)propanoate
CID 90396073

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole?
The IUPAC name of dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole (CID 131718879) is dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole.
What is the SMILES notation for dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole?
The canonical SMILES for dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole is CCC(C)(CC)C(I)c1ncn(C(c2ccccc2)(c2ccccc2)c2ccccc2)n1.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole?
The InChIKey is NTNQYQVUSYGCQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30IN3.HO3P/c1-4-27(3,5-2)25(29)26-30-21-32(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/h6-21,25H,4-5H2,1-3H3;(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole?
dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole has a molecular weight of 616.46 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;3-(2-ethyl-1-iodo-2-methylbutyl)-1-trityl-1,2,4-triazole is sourced from PubChem (CID 131718879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).