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

C19H30NO2+ — CID 2183046

IUPAC(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium
SMILESC=CCc1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H29NO2/c1-4-9-18-10-5-6-11-19(18)21-13-8-7-12-20-14-16(2)22-17(3)15-20/h4-6,10-11,16-17H,1,7-9,12-15H2,2-3H3/p+1/t16-,17+
InChIKeyHAXWKPMSXNFRIR-CALCHBBNSA-O
MW304.45 g/mol
LogP2.27
Rot. Bonds8

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

(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium (PubChem CID 2183046) has the molecular formula C19H30NO2+ and a molecular weight of 304.45 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium
PubChem CID2183046
Molecular FormulaC19H30NO2+
Molecular Weight304.45 g/mol
Exact Mass304.23
IUPAC Name(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium
SMILESC=CCc1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C19H29NO2/c1-4-9-18-10-5-6-11-19(18)21-13-8-7-12-20-14-16(2)22-17(3)15-20/h4-6,10-11,16-17H,1,7-9,12-15H2,2-3H3/p+1/t16-,17+
InChIKeyHAXWKPMSXNFRIR-CALCHBBNSA-O
XLogP2.27
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
1-(2,6-dimethylmorpholin-4-ium-4-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 4137276
(2R,6S)-2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholin-4-ium
CID 7413622
4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium
CID 2297396
(2R,6S)-2,6-dimethyl-4-[2-[2-(4-methyl-2-prop-2-enylphenoxy)ethoxy]ethyl]morpholin-4-ium
CID 2182900
1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]butoxy]phenyl]propan-1-one
CID 7380348
1-[2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propoxy]phenyl]ethanone
CID 7380245
(2R,6S)-4-[4-(4-fluorophenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2184520
(2R,6S)-4-[3-(4-chloronaphthalen-1-yl)oxypropyl]-2,6-dimethylmorpholin-4-ium
CID 2183058
(2R,6R)-2,6-dimethyl-4-(4-naphthalen-2-yloxybutyl)morpholin-4-ium
CID 2184565
(2S,6S)-2,6-dimethyl-4-[2-(2-phenylphenoxy)ethyl]morpholin-4-ium
CID 7411249
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium (CID 2183046) is (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium is C=CCc1ccccc1OCCCC[NH+]1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
The InChIKey is HAXWKPMSXNFRIR-CALCHBBNSA-O. The full InChI is InChI=1S/C19H29NO2/c1-4-9-18-10-5-6-11-19(18)21-13-8-7-12-20-14-16(2)22-17(3)15-20/h4-6,10-11,16-17H,1,7-9,12-15H2,2-3H3/p+1/t16-,17+.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
(2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium has a molecular weight of 304.45 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2,6-dimethyl-4-[4-(2-prop-2-enylphenoxy)butyl]morpholin-4-ium is sourced from PubChem (CID 2183046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).