benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium

C17H26NO2+ — CID 3022823

IUPACbenzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OC(C)C[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C17H26NO2/c1-5-17(19)20-15(4)13-18(6-2,7-3)14-16-11-9-8-10-12-16/h5,8-12,15H,1,6-7,13-14H2,2-4H3/q+1
InChIKeyZWVGEBFPTITWQD-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.16
Rot. Bonds8

About benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium

benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium (PubChem CID 3022823) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium.

Molecular Properties

Compound Namebenzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
PubChem CID3022823
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Namebenzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
SMILESC=CC(=O)OC(C)C[N+](CC)(CC)Cc1ccccc1
InChIInChI=1S/C17H26NO2/c1-5-17(19)20-15(4)13-18(6-2,7-3)14-16-11-9-8-10-12-16/h5,8-12,15H,1,6-7,13-14H2,2-4H3/q+1
InChIKeyZWVGEBFPTITWQD-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.16
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'}

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Related Compounds

benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl-dimethyl-(1-prop-2-enoyloxypropyl)azanium
CID 174601755
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
benzyl-diethyl-prop-2-enoyloxyazanium
CID 175405190
benzyl-methyl-(1-prop-2-enoyloxypropyl)-prop-2-enylazanium
CID 174548375
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
ethyl-methyl-propan-2-yl-(2-prop-2-enoyloxypropyl)azanium bromide
CID 141243009
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
1-(benzylamino)ethyl prop-2-enoate;hydrobromide
CID 175525359
1-benzyl-4-methoxybenzene;1-hydroxypropan-2-yl prop-2-enoate
CID 175225136
benzyl-(3-prop-2-enoyloxypropyl)-dipropylazanium chloride
CID 87837686

Frequently Asked Questions

What is the IUPAC name of benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium?
The IUPAC name of benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium (CID 3022823) is benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium.
What is the SMILES notation for benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium?
The canonical SMILES for benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium is C=CC(=O)OC(C)C[N+](CC)(CC)Cc1ccccc1.
What is the InChIKey of benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium?
The InChIKey is ZWVGEBFPTITWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO2/c1-5-17(19)20-15(4)13-18(6-2,7-3)14-16-11-9-8-10-12-16/h5,8-12,15H,1,6-7,13-14H2,2-4H3/q+1.
What are the key properties of benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium?
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium has a molecular weight of 276.40 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium is sourced from PubChem (CID 3022823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).