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

C17H20N2O2+2 — CID 18683036

IUPAC[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[n+]1ccc(-c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C17H20N2O2/c1-4-18-9-5-15(6-10-18)16-7-11-19(12-8-16)13-21-17(20)14(2)3/h5-12H,2,4,13H2,1,3H3/q+2
InChIKeyHNXBDNJANKFNMX-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.03
Rot. Bonds5

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

[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate (PubChem CID 18683036) has the molecular formula C17H20N2O2+2 and a molecular weight of 284.36 g/mol. Its IUPAC name is [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate
PubChem CID18683036
Molecular FormulaC17H20N2O2+2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[n+]1ccc(-c2cc[n+](CC)cc2)cc1
InChIInChI=1S/C17H20N2O2/c1-4-18-9-5-15(6-10-18)16-7-11-19(12-8-16)13-21-17(20)14(2)3/h5-12H,2,4,13H2,1,3H3/q+2
InChIKeyHNXBDNJANKFNMX-UHFFFAOYSA-N
XLogP2.03
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride
CID 141454761
[4-[1-(2-methylprop-2-enoyloxymethyl)pyridin-1-ium-4-yl]piperidin-1-yl]methyl 2-methylprop-2-enoate
CID 18683038
2-[4-[1-(2-phenylmethoxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethyl 2-methylprop-2-enoate
CID 20607694
2-(4-phenylpyridin-1-ium-1-yl)oxyethyl 2-methylprop-2-enoate
CID 59705426
ethyl 2-methylprop-2-enoate
CID 130475774
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
CID 102146662
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethyl 2-methylprop-2-enoate;methane
CID 159235789
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715

Frequently Asked Questions

What is the IUPAC name of [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate (CID 18683036) is [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC[n+]1ccc(-c2cc[n+](CC)cc2)cc1.
What is the InChIKey of [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate?
The InChIKey is HNXBDNJANKFNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-18-9-5-15(6-10-18)16-7-11-19(12-8-16)13-21-17(20)14(2)3/h5-12H,2,4,13H2,1,3H3/q+2.
What are the key properties of [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate?
[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 18683036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).