[4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate

C20H27N2O4+ — CID 18683038

IUPAC[4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN1CCC(c2cc[n+](COC(=O)C(=C)C)cc2)CC1
InChIInChI=1S/C20H27N2O4/c1-15(2)19(23)25-13-21-9-5-17(6-10-21)18-7-11-22(12-8-18)14-26-20(24)16(3)4/h5-6,9-10,18H,1,3,7-8,11-14H2,2,4H3/q+1
InChIKeyUVRYHADUJLZADJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.31
Rot. Bonds7

About [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate

[4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate (PubChem CID 18683038) has the molecular formula C20H27N2O4+ and a molecular weight of 359.45 g/mol. Its IUPAC name is [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate
PubChem CID18683038
Molecular FormulaC20H27N2O4+
Molecular Weight359.45 g/mol
Exact Mass359.20
IUPAC Name[4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCN1CCC(c2cc[n+](COC(=O)C(=C)C)cc2)CC1
InChIInChI=1S/C20H27N2O4/c1-15(2)19(23)25-13-21-9-5-17(6-10-21)18-7-11-22(12-8-18)14-26-20(24)16(3)4/h5-6,9-10,18H,1,3,7-8,11-14H2,2,4H3/q+1
InChIKeyUVRYHADUJLZADJ-UHFFFAOYSA-N
XLogP2.31
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate
CID 18683036
[4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]methyl 2-methylprop-2-enoate
CID 118458159
methane;[4-[[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]cyclohexyl]methyl]phenyl]methyl 2-methylprop-2-enoate
CID 162209413
6-[4-(5-dodecyl-1,3-dioxan-2-yl)pyridin-1-ium-1-yl]hexyl 2-methylprop-2-enoate
CID 101009950
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
[4-[4-[[4-(2-methylprop-2-enoyloxymethyl)phenyl]methyl]cyclohexyl]phenyl]methyl 2-methylpropanoate
CID 118530038
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
(4-ethenylpiperidin-1-yl)methyl acetate
CID 54261484
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
[4-(4-propylphenyl)cyclohexyl] 2-methylprop-2-enoate
CID 122470150
[4-[4-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 174634328

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate (CID 18683038) is [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCN1CCC(c2cc[n+](COC(=O)C(=C)C)cc2)CC1.
What is the InChIKey of [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate?
The InChIKey is UVRYHADUJLZADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N2O4/c1-15(2)19(23)25-13-21-9-5-17(6-10-21)18-7-11-22(12-8-18)14-26-20(24)16(3)4/h5-6,9-10,18H,1,3,7-8,11-14H2,2,4H3/q+1.
What are the key properties of [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate?
[4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate has a molecular weight of 359.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 18683038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).