(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium

C20H33ClNO2+ — CID 2181334

IUPAC(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@H]1C[NH+](CCCCOc2ccc(Cl)cc2C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C20H32ClNO2/c1-15-13-22(14-16(2)24-15)10-6-7-11-23-19-9-8-17(21)12-18(19)20(3,4)5/h8-9,12,15-16H,6-7,10-11,13-14H2,1-5H3/p+1/t15-,16-/m0/s1
InChIKeyHVDDKMIHPYAPGZ-HOTGVXAUSA-O
MW354.94 g/mol
LogP3.49
Rot. Bonds6

About (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium

(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2181334) has the molecular formula C20H33ClNO2+ and a molecular weight of 354.94 g/mol. Its IUPAC name is (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2181334
Molecular FormulaC20H33ClNO2+
Molecular Weight354.94 g/mol
Exact Mass354.22
IUPAC Name(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
SMILESC[C@H]1C[NH+](CCCCOc2ccc(Cl)cc2C(C)(C)C)C[C@H](C)O1
InChIInChI=1S/C20H32ClNO2/c1-15-13-22(14-16(2)24-15)10-6-7-11-23-19-9-8-17(21)12-18(19)20(3,4)5/h8-9,12,15-16H,6-7,10-11,13-14H2,1-5H3/p+1/t15-,16-/m0/s1
InChIKeyHVDDKMIHPYAPGZ-HOTGVXAUSA-O
XLogP3.49
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.94
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
CID 2183415
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
5-chloro-2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]benzaldehyde
CID 7380001
4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholine
CID 2935442
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2183741
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
(2R,6S)-4-[4-(4-fluorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2184520
(2R,6S)-2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholin-4-ium
CID 7413622
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium (CID 2181334) is (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium is C[C@H]1C[NH+](CCCCOc2ccc(Cl)cc2C(C)(C)C)C[C@H](C)O1.
What is the InChIKey of (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is HVDDKMIHPYAPGZ-HOTGVXAUSA-O. The full InChI is InChI=1S/C20H32ClNO2/c1-15-13-22(14-16(2)24-15)10-6-7-11-23-19-9-8-17(21)12-18(19)20(3,4)5/h8-9,12,15-16H,6-7,10-11,13-14H2,1-5H3/p+1/t15-,16-/m0/s1.
What are the key properties of (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 354.94 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2181334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).