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

C20H32INO2 — CID 46188793

IUPAC[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIInChI=1S/C20H32NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3;1H/q+1;/p-1/t19-,20+;/m0./s1
InChIKeyOQSMQUHQJAWCTB-CMXBXVFLSA-M
MW445.39 g/mol
LogP0.59
Rot. Bonds4

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

[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide (PubChem CID 46188793) has the molecular formula C20H32INO2 and a molecular weight of 445.39 g/mol. Its IUPAC name is [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
PubChem CID46188793
Molecular FormulaC20H32INO2
Molecular Weight445.39 g/mol
Exact Mass445.15
IUPAC Name[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIInChI=1S/C20H32NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3;1H/q+1;/p-1/t19-,20+;/m0./s1
InChIKeyOQSMQUHQJAWCTB-CMXBXVFLSA-M
XLogP0.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 50.59
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 [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The IUPAC name of [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide (CID 46188793) is [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide is C[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.[I-].
What is the InChIKey of [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The InChIKey is OQSMQUHQJAWCTB-CMXBXVFLSA-M. The full InChI is InChI=1S/C20H32NO2.HI/c1-21(2,3)14-19-15-22-16-20(23-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18;/h4,6-7,10-11,18-19H,5,8-9,12-16H2,1-3H3;1H/q+1;/p-1/t19-,20+;/m0./s1.
What are the key properties of [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide has a molecular weight of 445.39 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 46188793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).