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

C20H26INO2 — CID 57326234

IUPAC[(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIInChI=1S/C20H26NO2.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;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1/t19-;/m0./s1
InChIKeyBKINEQWDKRMUEM-FYZYNONXSA-M
MW439.34 g/mol
LogP0.06
Rot. Bonds4

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

[(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide (PubChem CID 57326234) has the molecular formula C20H26INO2 and a molecular weight of 439.34 g/mol. Its IUPAC name is [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
PubChem CID57326234
Molecular FormulaC20H26INO2
Molecular Weight439.34 g/mol
Exact Mass439.10
IUPAC Name[(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
SMILESC[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-]
InChIInChI=1S/C20H26NO2.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;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1/t19-;/m0./s1
InChIKeyBKINEQWDKRMUEM-FYZYNONXSA-M
XLogP0.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 50.06
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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Related Compounds

Diphenhydramine
CID 3100
Diphenhydramine Hydrochloride
CID 8980
Orphenadrine
CID 4601
Diphenylpyraline
CID 3103
Orphenadrine Hydrochloride
CID 9568
Diphenylpyraline Hydrochloride
CID 66063
Oxapium Iodide
CID 168884
Piperidinium, 1-((2,2-diphenyl-1,3-dioxolan-4-yl)methyl)-1-methyl-, iodide (1:1)
CID 210301
Emetonium iodide
CID 80084
Moxastine
CID 19142
Hepzidine
CID 70593
N,N-Dimethyl-2-[(S)-(4-methylphenyl)phenylmethoxy]ethanamine
CID 11437142

Frequently Asked Questions

What is the IUPAC name of [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The IUPAC name of [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide (CID 57326234) is [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide.
What is the SMILES notation for [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The canonical SMILES for [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide is C[N+](C)(C)C[C@H]1COCC(c2ccccc2)(c2ccccc2)O1.[I-].
What is the InChIKey of [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
The InChIKey is BKINEQWDKRMUEM-FYZYNONXSA-M. The full InChI is InChI=1S/C20H26NO2.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;/h4-13,19H,14-16H2,1-3H3;1H/q+1;/p-1/t19-;/m0./s1.
What are the key properties of [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide?
[(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide has a molecular weight of 439.34 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6,6-diphenyl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide is sourced from PubChem (CID 57326234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).