(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium

C21H36NO2+ — CID 2181612

IUPAC(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
SMILESCc1ccc(OCCCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO2/c1-16-9-10-20(19(13-16)21(4,5)6)23-12-8-7-11-22-14-17(2)24-18(3)15-22/h9-10,13,17-18H,7-8,11-12,14-15H2,1-6H3/p+1/t17-,18-/m1/s1
InChIKeyQABLTKMPCIUMRR-QZTJIDSGSA-O
MW334.52 g/mol
LogP3.14
Rot. Bonds6

About (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium

(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2181612) has the molecular formula C21H36NO2+ and a molecular weight of 334.52 g/mol. Its IUPAC name is (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2181612
Molecular FormulaC21H36NO2+
Molecular Weight334.52 g/mol
Exact Mass334.27
IUPAC Name(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
SMILESCc1ccc(OCCCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO2/c1-16-9-10-20(19(13-16)21(4,5)6)23-12-8-7-11-22-14-17(2)24-18(3)15-22/h9-10,13,17-18H,7-8,11-12,14-15H2,1-6H3/p+1/t17-,18-/m1/s1
InChIKeyQABLTKMPCIUMRR-QZTJIDSGSA-O
XLogP3.14
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.52
LogP ≤ 53.14
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-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2183741
(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181334
(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
CID 2183415
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholine
CID 2183742
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182873
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900
(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
(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2181771
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium (CID 2181612) is (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium is Cc1ccc(OCCCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C(C)(C)C)c1.
What is the InChIKey of (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is QABLTKMPCIUMRR-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H35NO2/c1-16-9-10-20(19(13-16)21(4,5)6)23-12-8-7-11-22-14-17(2)24-18(3)15-22/h9-10,13,17-18H,7-8,11-12,14-15H2,1-6H3/p+1/t17-,18-/m1/s1.
What are the key properties of (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium?
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 334.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2181612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).