2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate

C19H28N2O2+2 — CID 23405242

IUPAC2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[N+]12CC[N+](Cc3ccccc3)(CC1)CC2
InChIInChI=1S/C19H28N2O2/c1-17(2)19(22)23-15-14-20-8-11-21(12-9-20,13-10-20)16-18-6-4-3-5-7-18/h3-7H,1,8-16H2,2H3/q+2
InChIKeyXJCBIYDSFPZODJ-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.97
Rot. Bonds6

About 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate

2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate (PubChem CID 23405242) has the molecular formula C19H28N2O2+2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate
PubChem CID23405242
Molecular FormulaC19H28N2O2+2
Molecular Weight316.45 g/mol
Exact Mass316.21
IUPAC Name2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC[N+]12CC[N+](Cc3ccccc3)(CC1)CC2
InChIInChI=1S/C19H28N2O2/c1-17(2)19(22)23-15-14-20-8-11-21(12-9-20,13-10-20)16-18-6-4-3-5-7-18/h3-7H,1,8-16H2,2H3/q+2
InChIKeyXJCBIYDSFPZODJ-UHFFFAOYSA-N
XLogP1.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.97
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_2', 'substructure': 'N/A'}

Analyze 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 88734016
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-hydroxyethyl 2-methylprop-2-enoate;phenylmethoxymethylbenzene
CID 70268341
2-diphenylsilyloxyethyl 2-methylprop-2-enoate
CID 174754381
2-(benzenesulfonylperoxy)ethyl 2-methylprop-2-enoate
CID 160633898
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;butane
CID 174907722
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
4-[benzyl(dimethoxy)silyl]butyl 2-methylprop-2-enoate
CID 139977884

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate (CID 23405242) is 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC[N+]12CC[N+](Cc3ccccc3)(CC1)CC2.
What is the InChIKey of 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is XJCBIYDSFPZODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-17(2)19(22)23-15-14-20-8-11-21(12-9-20,13-10-20)16-18-6-4-3-5-7-18/h3-7H,1,8-16H2,2H3/q+2.
What are the key properties of 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate?
2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 316.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23405242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).