4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium

C18H28NO3+ — CID 2299379

IUPAC4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
SMILESC=CCc1cc(OC)ccc1OCCCC[NH+]1CCOCC1
InChIInChI=1S/C18H27NO3/c1-3-6-16-15-17(20-2)7-8-18(16)22-12-5-4-9-19-10-13-21-14-11-19/h3,7-8,15H,1,4-6,9-14H2,2H3/p+1
InChIKeyRDQREKWKZHMTRL-UHFFFAOYSA-O
MW306.43 g/mol
LogP1.50
Rot. Bonds9

About 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium

4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium (PubChem CID 2299379) has the molecular formula C18H28NO3+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium.

Molecular Properties

Compound Name4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
PubChem CID2299379
Molecular FormulaC18H28NO3+
Molecular Weight306.43 g/mol
Exact Mass306.21
IUPAC Name4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
SMILESC=CCc1cc(OC)ccc1OCCCC[NH+]1CCOCC1
InChIInChI=1S/C18H27NO3/c1-3-6-16-15-17(20-2)7-8-18(16)22-12-5-4-9-19-10-13-21-14-11-19/h3,7-8,15H,1,4-6,9-14H2,2H3/p+1
InChIKeyRDQREKWKZHMTRL-UHFFFAOYSA-O
XLogP1.50
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.50
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

1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
CID 2296721
1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2299606
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
CID 2299280
4-[3-(2-chloro-6-prop-2-enylphenoxy)propyl]morpholin-4-ium
CID 7379875
2-[3-(4-methoxy-2-prop-2-enylphenoxy)propylsulfanyl]pyrimidine
CID 2948891
1-[2-(4-methoxy-2-prop-2-enylphenoxy)ethoxy]pyrrolidine-2,5-dione
CID 2221377
4-[4-[4-[(2S,3R)-4-[3,4-bis(4-morpholin-4-ium-4-ylbutoxy)phenyl]-2,3-dimethylbutyl]-2-(4-morpholin-4-ium-4-ylbutoxy)phenoxy]butyl]morpholin-4-ium
CID 59159885
3-ethoxy-4-(4-morpholin-4-ium-4-ylbutoxy)benzaldehyde
CID 2200126
8-[4-(4-methoxy-2-prop-2-enylphenoxy)butoxy]-2-methylquinoline
CID 2183511
4-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylbenzene
CID 129010804
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
N-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]cyclopentanamine;oxalic acid
CID 2949000

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
The IUPAC name of 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium (CID 2299379) is 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium.
What is the SMILES notation for 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
The canonical SMILES for 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium is C=CCc1cc(OC)ccc1OCCCC[NH+]1CCOCC1.
What is the InChIKey of 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
The InChIKey is RDQREKWKZHMTRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO3/c1-3-6-16-15-17(20-2)7-8-18(16)22-12-5-4-9-19-10-13-21-14-11-19/h3,7-8,15H,1,4-6,9-14H2,2H3/p+1.
What are the key properties of 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium?
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium has a molecular weight of 306.43 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium is sourced from PubChem (CID 2299379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).