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

C21H34NO3+ — CID 751982

IUPAC4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium
SMILESCC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCOCC3)O2)cc1
InChIInChI=1S/C21H34NO3/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/q+1/t19-,20+/m0/s1
InChIKeyXGSOAQKWLVYPTJ-VQTJNVASSA-N
MW348.51 g/mol
LogP3.13
Rot. Bonds5

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

4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium (PubChem CID 751982) has the molecular formula C21H34NO3+ and a molecular weight of 348.51 g/mol. Its IUPAC name is 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium.

Molecular Properties

Compound Name4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium
PubChem CID751982
Molecular FormulaC21H34NO3+
Molecular Weight348.51 g/mol
Exact Mass348.25
IUPAC Name4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium
SMILESCC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCOCC3)O2)cc1
InChIInChI=1S/C21H34NO3/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/q+1/t19-,20+/m0/s1
InChIKeyXGSOAQKWLVYPTJ-VQTJNVASSA-N
XLogP3.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium?
The IUPAC name of 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium (CID 751982) is 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium.
What is the SMILES notation for 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium?
The canonical SMILES for 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium is CC(C)(C)c1ccc(CC[C@@H]2OC[C@H](C[N+]3(C)CCOCC3)O2)cc1.
What is the InChIKey of 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium?
The InChIKey is XGSOAQKWLVYPTJ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H34NO3/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/q+1/t19-,20+/m0/s1.
What are the key properties of 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium?
4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium has a molecular weight of 348.51 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]-4-methylmorpholin-4-ium is sourced from PubChem (CID 751982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).