4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide

C21H34INO3 — CID 16682490

IUPAC4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide
SMILESCC(C)(C)c1ccc(CCC2OCC(C[N+]3(C)CCOCC3)O2)cc1.[I-]
InChIInChI=1S/C21H34NO3.HI/c1-21(2,3)18-8-5-17(6-9-18)7-10-20-24-16-19(25-20)15-22(4)11-13-23-14-12-22;/h5-6,8-9,19-20H,7,10-16H2,1-4H3;1H/q+1;/p-1
InChIKeyKGRJIYGEZIZODQ-UHFFFAOYSA-M
MW475.41 g/mol
LogP0.14
Rot. Bonds5

About 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide

4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide (PubChem CID 16682490) has the molecular formula C21H34INO3 and a molecular weight of 475.41 g/mol. Its IUPAC name is 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide.

Molecular Properties

Compound Name4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide
PubChem CID16682490
Molecular FormulaC21H34INO3
Molecular Weight475.41 g/mol
Exact Mass475.16
IUPAC Name4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide
SMILESCC(C)(C)c1ccc(CCC2OCC(C[N+]3(C)CCOCC3)O2)cc1.[I-]
InChIInChI=1S/C21H34NO3.HI/c1-21(2,3)18-8-5-17(6-9-18)7-10-20-24-16-19(25-20)15-22(4)11-13-23-14-12-22;/h5-6,8-9,19-20H,7,10-16H2,1-4H3;1H/q+1;/p-1
InChIKeyKGRJIYGEZIZODQ-UHFFFAOYSA-M
XLogP0.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[[2-[2-(4-Tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine
CID 3542201
1-Methyl-1-{[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl}piperidinium
CID 16188406
4-Benzyl-1-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperidine
CID 127027494
4-Benzyl-1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine
CID 127028726
1-({2-[2-(4-Tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl}methyl)piperidine
CID 3628072
1-Benzyl-1-{[2-(2,4,4-trimethylpentyl)-1,3-dioxolan-4-yl]methyl}piperidinium
CID 5101318
[(2S,4R)-2-benzhydryl-1,3-dioxolan-4-yl]methyl-trimethylazanium iodide
CID 76312109
[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl-trimethylazanium iodide
CID 76319429
[(2R,4R)-2-benzhydryl-1,3-dioxolan-4-yl]methyl-trimethylazanium iodide
CID 76330178
1-Methyl-1-{[2-(1-phenylethyl)-1,3-dioxolan-4-YL]methyl}piperidin-1-ium
CID 4583714
2-[[3-(4-Tert-butylphenyl)-2-methyl-propyl]-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]amino]ethanol
CID 487661
{3-[4-(Tert-butyl)phenyl]-2-methylpropyl}ethyl{[2-(methoxymethyl)-2-methyl(1,3-dioxolan-4-yl)]methyl}amine
CID 487664

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide?
The IUPAC name of 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide (CID 16682490) is 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide.
What is the SMILES notation for 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide?
The canonical SMILES for 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide is CC(C)(C)c1ccc(CCC2OCC(C[N+]3(C)CCOCC3)O2)cc1.[I-].
What is the InChIKey of 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide?
The InChIKey is KGRJIYGEZIZODQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34NO3.HI/c1-21(2,3)18-8-5-17(6-9-18)7-10-20-24-16-19(25-20)15-22(4)11-13-23-14-12-22;/h5-6,8-9,19-20H,7,10-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide?
4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide has a molecular weight of 475.41 g/mol, XLogP of 0.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium iodide is sourced from PubChem (CID 16682490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).