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

C20H32NO2+ — CID 46188794

IUPAC[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium
SMILESC[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIInChI=1S/C20H32NO2/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/q+1/t19-,20+/m0/s1
InChIKeyUFSZYKLBZJNXLV-VQTJNVASSA-N
MW318.48 g/mol
LogP3.58
Rot. Bonds4

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

[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium (PubChem CID 46188794) has the molecular formula C20H32NO2+ and a molecular weight of 318.48 g/mol. Its IUPAC name is [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium
PubChem CID46188794
Molecular FormulaC20H32NO2+
Molecular Weight318.48 g/mol
Exact Mass318.24
IUPAC Name[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium
SMILESC[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1
InChIInChI=1S/C20H32NO2/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/q+1/t19-,20+/m0/s1
InChIKeyUFSZYKLBZJNXLV-VQTJNVASSA-N
XLogP3.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium (CID 46188794) is [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium.
What is the SMILES notation for [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium?
The canonical SMILES for [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium is C[N+](C)(C)C[C@H]1COC[C@@](c2ccccc2)(C2CCCCC2)O1.
What is the InChIKey of [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium?
The InChIKey is UFSZYKLBZJNXLV-VQTJNVASSA-N. The full InChI is InChI=1S/C20H32NO2/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/q+1/t19-,20+/m0/s1.
What are the key properties of [(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium?
[(2S,6S)-6-cyclohexyl-6-phenyl-1,4-dioxan-2-yl]methyl-trimethylazanium has a molecular weight of 318.48 g/mol, XLogP of 3.58, 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 is sourced from PubChem (CID 46188794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).