2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate

C25H28N2O3+2 — CID 20607694

IUPAC2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[n+]1ccc(-c2cc[n+](CCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H28N2O3/c1-21(2)25(28)30-19-17-27-14-10-24(11-15-27)23-8-12-26(13-9-23)16-18-29-20-22-6-4-3-5-7-22/h3-15H,1,16-20H2,2H3/q+2
InChIKeyMPAVGKMDMVLIFK-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.26
Rot. Bonds10

About 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate

2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate (PubChem CID 20607694) has the molecular formula C25H28N2O3+2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
PubChem CID20607694
Molecular FormulaC25H28N2O3+2
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[n+]1ccc(-c2cc[n+](CCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H28N2O3/c1-21(2)25(28)30-19-17-27-14-10-24(11-15-27)23-8-12-26(13-9-23)16-18-29-20-22-6-4-3-5-7-22/h3-15H,1,16-20H2,2H3/q+2
InChIKeyMPAVGKMDMVLIFK-UHFFFAOYSA-N
XLogP3.26
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxyethyl 2-methylprop-2-enoate;phenylmethoxymethylbenzene
CID 70268341
2-[[4-[4-(N-phenylanilino)phenyl]phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 59392192
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
2-(4-phenylpyridin-1-ium-1-yl)oxyethyl 2-methylprop-2-enoate
CID 59705426
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethoxymethyl)azanium
CID 174680990
2-[[4-(N-phenylanilino)phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 59392121
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 67462298
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
2-[[4-[diphenyl(propoxy)methyl]phenyl]methoxy]ethyl 2-methylprop-2-enoate
CID 90442636

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate (CID 20607694) is 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC[n+]1ccc(-c2cc[n+](CCOCc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is MPAVGKMDMVLIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-21(2)25(28)30-19-17-27-14-10-24(11-15-27)23-8-12-26(13-9-23)16-18-29-20-22-6-4-3-5-7-22/h3-15H,1,16-20H2,2H3/q+2.
What are the key properties of 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate?
2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 404.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 20607694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).