(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium

C20H32NO3+ — CID 2182900

IUPAC(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
SMILESC=CCc1cc(C)ccc1OCCOCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H31NO3/c1-5-6-19-13-16(2)7-8-20(19)23-12-11-22-10-9-21-14-17(3)24-18(4)15-21/h5,7-8,13,17-18H,1,6,9-12,14-15H2,2-4H3/p+1/t17-,18+
InChIKeyPIPKRWKAGGDCBT-HDICACEKSA-O
MW334.48 g/mol
LogP1.81
Rot. Bonds9

About (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium

(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium (PubChem CID 2182900) has the molecular formula C20H32NO3+ and a molecular weight of 334.48 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
PubChem CID2182900
Molecular FormulaC20H32NO3+
Molecular Weight334.48 g/mol
Exact Mass334.24
IUPAC Name(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
SMILESC=CCc1cc(C)ccc1OCCOCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H31NO3/c1-5-6-19-13-16(2)7-8-20(19)23-12-11-22-10-9-21-14-17(3)24-18(4)15-21/h5,7-8,13,17-18H,1,6,9-12,14-15H2,2-4H3/p+1/t17-,18+
InChIKeyPIPKRWKAGGDCBT-HDICACEKSA-O
XLogP1.81
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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,6R)-4-[2-[2-(2-tert-butyl-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
CID 2183741
(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2183046
N,N-dimethyl-2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethanamine
CID 2183688
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
N,N-diethyl-2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethanamine
CID 2298077
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
CID 2299280
dimethyl-[2-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethylazaniumyl]ethyl]azanium
CID 7472915
(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

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium (CID 2182900) is (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium is C=CCc1cc(C)ccc1OCCOCC[NH+]1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium?
The InChIKey is PIPKRWKAGGDCBT-HDICACEKSA-O. The full InChI is InChI=1S/C20H31NO3/c1-5-6-19-13-16(2)7-8-20(19)23-12-11-22-10-9-21-14-17(3)24-18(4)15-21/h5,7-8,13,17-18H,1,6,9-12,14-15H2,2-4H3/p+1/t17-,18+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium?
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium has a molecular weight of 334.48 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium is sourced from PubChem (CID 2182900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).