[(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide

C21H28INO2 — CID 57326236

IUPAC[(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIInChI=1S/C21H28NO2.HI/c1-22(2,3)14-19-15-23-16-20(24-19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19-21H,14-16H2,1-3H3;1H/q+1;/p-1/t19-,20-;/m1./s1
InChIKeyJHYPVNXUOIYEEE-GZJHNZOKSA-M
MW453.36 g/mol
LogP0.31
Rot. Bonds5

About [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide

[(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide (PubChem CID 57326236) has the molecular formula C21H28INO2 and a molecular weight of 453.36 g/mol. Its IUPAC name is [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
PubChem CID57326236
Molecular FormulaC21H28INO2
Molecular Weight453.36 g/mol
Exact Mass453.12
IUPAC Name[(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-]
InChIInChI=1S/C21H28NO2.HI/c1-22(2,3)14-19-15-23-16-20(24-19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19-21H,14-16H2,1-3H3;1H/q+1;/p-1/t19-,20-;/m1./s1
InChIKeyJHYPVNXUOIYEEE-GZJHNZOKSA-M
XLogP0.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The IUPAC name of [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide (CID 57326236) is [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide is C[N+](C)(C)C[C@@H]1COC[C@H](C(c2ccccc2)c2ccccc2)O1.[I-].
What is the InChIKey of [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The InChIKey is JHYPVNXUOIYEEE-GZJHNZOKSA-M. The full InChI is InChI=1S/C21H28NO2.HI/c1-22(2,3)14-19-15-23-16-20(24-19)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4-13,19-21H,14-16H2,1-3H3;1H/q+1;/p-1/t19-,20-;/m1./s1.
What are the key properties of [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
[(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide has a molecular weight of 453.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-6-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 57326236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).