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

C20H26INO2 — CID 42596928

IUPAC(6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
SMILESC[N+](C)(C)CC1COCC(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
InChIKeyBKINEQWDKRMUEM-UHFFFAOYSA-M
MW439.34 g/mol
LogP0.06
Rot. Bonds4

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

(6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide (PubChem CID 42596928) has the molecular formula C20H26INO2 and a molecular weight of 439.34 g/mol. Its IUPAC name is (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide.

Molecular Properties

Compound Name(6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
PubChem CID42596928
Molecular FormulaC20H26INO2
Molecular Weight439.34 g/mol
Exact Mass439.10
IUPAC Name(6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide
SMILESC[N+](C)(C)CC1COCC(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
InChIKeyBKINEQWDKRMUEM-UHFFFAOYSA-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'}

Analyze (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
The IUPAC name of (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide (CID 42596928) is (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide.
What is the SMILES notation for (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
The canonical SMILES for (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide is C[N+](C)(C)CC1COCC(c2ccccc2)(c2ccccc2)O1.[I-].
What is the InChIKey of (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
The InChIKey is BKINEQWDKRMUEM-UHFFFAOYSA-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.
What are the key properties of (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide?
(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 (6,6-diphenyl-1,4-dioxan-2-yl)methyl-trimethylazanium iodide is sourced from PubChem (CID 42596928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).