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

C21H36NO3+ — CID 2183741

IUPAC(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESCc1ccc(OCCOCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO3/c1-16-7-8-20(19(13-16)21(4,5)6)24-12-11-23-10-9-22-14-17(2)25-18(3)15-22/h7-8,13,17-18H,9-12,14-15H2,1-6H3/p+1/t17-,18-/m1/s1
InChIKeyKPEJMMOWDXLDCV-QZTJIDSGSA-O
MW350.52 g/mol
LogP2.38
Rot. Bonds7

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

(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2183741) has the molecular formula C21H36NO3+ and a molecular weight of 350.52 g/mol. Its IUPAC name is (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2183741
Molecular FormulaC21H36NO3+
Molecular Weight350.52 g/mol
Exact Mass350.27
IUPAC Name(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESCc1ccc(OCCOCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C(C)(C)C)c1
InChIInChI=1S/C21H35NO3/c1-16-7-8-20(19(13-16)21(4,5)6)24-12-11-23-10-9-22-14-17(2)25-18(3)15-22/h7-8,13,17-18H,9-12,14-15H2,1-6H3/p+1/t17-,18-/m1/s1
InChIKeyKPEJMMOWDXLDCV-QZTJIDSGSA-O
XLogP2.38
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.52
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium with MolForge

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Related Compounds

(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2182873
(2R,6R)-4-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2181771
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholine
CID 2183742
(2R,6R)-4-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2,6-dimethylmorpholin-4-ium
CID 2183415
(2S,6S)-4-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181334
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
(2R,6R)-4-[2-[2-[2-[(2R)-butan-2-yl]phenoxy]ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 7413497
4-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394525
(3R)-1-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-3-methylpiperidin-1-ium
CID 7410666
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]cyclopropanamine
CID 29016012

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (CID 2183741) is (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is Cc1ccc(OCCOCC[NH+]2C[C@@H](C)O[C@H](C)C2)c(C(C)(C)C)c1.
What is the InChIKey of (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is KPEJMMOWDXLDCV-QZTJIDSGSA-O. The full InChI is InChI=1S/C21H35NO3/c1-16-7-8-20(19(13-16)21(4,5)6)24-12-11-23-10-9-22-14-17(2)25-18(3)15-22/h7-8,13,17-18H,9-12,14-15H2,1-6H3/p+1/t17-,18-/m1/s1.
What are the key properties of (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
(2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 350.52 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2183741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).