(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium

C18H30NO4+ — CID 2182873

IUPAC(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESCOc1cc(C)ccc1OCCOCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H29NO4/c1-14-5-6-17(18(11-14)20-4)22-10-9-21-8-7-19-12-15(2)23-16(3)13-19/h5-6,11,15-16H,7-10,12-13H2,1-4H3/p+1/t15-,16+
InChIKeySZLCESFNAYSBOH-IYBDPMFKSA-O
MW324.44 g/mol
LogP1.09
Rot. Bonds8

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

(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 2182873) has the molecular formula C18H30NO4+ and a molecular weight of 324.44 g/mol. Its IUPAC name is (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
PubChem CID2182873
Molecular FormulaC18H30NO4+
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Name(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium
SMILESCOc1cc(C)ccc1OCCOCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C18H29NO4/c1-14-5-6-17(18(11-14)20-4)22-10-9-21-8-7-19-12-15(2)23-16(3)13-19/h5-6,11,15-16H,7-10,12-13H2,1-4H3/p+1/t15-,16+
InChIKeySZLCESFNAYSBOH-IYBDPMFKSA-O
XLogP1.09
TPSA41.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-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
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900
1-[4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]-3-methoxyphenyl]ethanone
CID 7379477
1-chloro-2-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethoxy]-4-methylbenzene
CID 2285628
(2S,6R)-4-[2-(2-methoxy-4-methylphenoxy)ethyl]-2,6-dimethylmorpholine
CID 887366
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]ethoxy]benzaldehyde
CID 7394469
1-[4-[4-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]-3-methoxyphenyl]ethanone
CID 7380370
(2R,6R)-4-[4-(2-tert-butyl-4-methylphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2181612
(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
1-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium (CID 2182873) is (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is COc1cc(C)ccc1OCCOCC[NH+]1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is SZLCESFNAYSBOH-IYBDPMFKSA-O. The full InChI is InChI=1S/C18H29NO4/c1-14-5-6-17(18(11-14)20-4)22-10-9-21-8-7-19-12-15(2)23-16(3)13-19/h5-6,11,15-16H,7-10,12-13H2,1-4H3/p+1/t15-,16+.
What are the key properties of (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium?
(2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 324.44 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[2-[2-(2-methoxy-4-methylphenoxy)ethoxy]ethyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 2182873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).