1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium

C18H28NO2+ — CID 2296721

IUPAC1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
SMILESC=CCc1cc(OC)ccc1OCCCC[NH+]1CCCC1
InChIInChI=1S/C18H27NO2/c1-3-8-16-15-17(20-2)9-10-18(16)21-14-7-6-13-19-11-4-5-12-19/h3,9-10,15H,1,4-8,11-14H2,2H3/p+1
InChIKeyLSXFPMKKMIDUOT-UHFFFAOYSA-O
MW290.43 g/mol
LogP2.26
Rot. Bonds9

About 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium

1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium (PubChem CID 2296721) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium.

Molecular Properties

Compound Name1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
PubChem CID2296721
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium
SMILESC=CCc1cc(OC)ccc1OCCCC[NH+]1CCCC1
InChIInChI=1S/C18H27NO2/c1-3-8-16-15-17(20-2)9-10-18(16)21-14-7-6-13-19-11-4-5-12-19/h3,9-10,15H,1,4-8,11-14H2,2H3/p+1
InChIKeyLSXFPMKKMIDUOT-UHFFFAOYSA-O
XLogP2.26
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.26
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

1-[3-(4-methoxy-2-prop-2-enylphenoxy)propyl]-4-methylpiperazine-1,4-diium
CID 2299606
4-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]morpholin-4-ium
CID 2299379
1-methyl-4-[4-(4-methyl-2-prop-2-enylphenoxy)butyl]piperazine-1,4-diium
CID 2299280
1-[5-(3-methoxyphenoxy)pentyl]pyrrolidin-1-ium
CID 2232738
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
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
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-[3-(2-methoxy-4-methylphenoxy)propyl]azepan-1-ium
CID 2194847
N-[2-(4-methoxy-2-prop-2-enylphenoxy)ethyl]cyclopentanamine;oxalic acid
CID 2949000
1-methoxy-4-(4-methoxy-3-prop-2-enylphenoxy)-2-prop-2-enylbenzene
CID 144777892

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium?
The IUPAC name of 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium (CID 2296721) is 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium.
What is the SMILES notation for 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium?
The canonical SMILES for 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium is C=CCc1cc(OC)ccc1OCCCC[NH+]1CCCC1.
What is the InChIKey of 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium?
The InChIKey is LSXFPMKKMIDUOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27NO2/c1-3-8-16-15-17(20-2)9-10-18(16)21-14-7-6-13-19-11-4-5-12-19/h3,9-10,15H,1,4-8,11-14H2,2H3/p+1.
What are the key properties of 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium?
1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium has a molecular weight of 290.43 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxy-2-prop-2-enylphenoxy)butyl]pyrrolidin-1-ium is sourced from PubChem (CID 2296721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).