benzyl(triethyl)azanium;prop-2-enamide;bromide

C16H27BrN2O — CID 88664409

IUPACbenzyl(triethyl)azanium;prop-2-enamide;bromide
SMILESC=CC(N)=O.CC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C13H22N.C3H5NO.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-2-3(4)5;/h7-11H,4-6,12H2,1-3H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyPIZFCIFGERUVBD-UHFFFAOYSA-M
MW343.31 g/mol
LogP-0.28
Rot. Bonds6

About benzyl(triethyl)azanium;prop-2-enamide;bromide

benzyl(triethyl)azanium;prop-2-enamide;bromide (PubChem CID 88664409) has the molecular formula C16H27BrN2O and a molecular weight of 343.31 g/mol. Its IUPAC name is benzyl(triethyl)azanium;prop-2-enamide;bromide.

Molecular Properties

Compound Namebenzyl(triethyl)azanium;prop-2-enamide;bromide
PubChem CID88664409
Molecular FormulaC16H27BrN2O
Molecular Weight343.31 g/mol
Exact Mass342.13
IUPAC Namebenzyl(triethyl)azanium;prop-2-enamide;bromide
SMILESC=CC(N)=O.CC[N+](CC)(CC)Cc1ccccc1.[Br-]
InChIInChI=1S/C13H22N.C3H5NO.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-2-3(4)5;/h7-11H,4-6,12H2,1-3H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1
InChIKeyPIZFCIFGERUVBD-UHFFFAOYSA-M
XLogP-0.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
prop-2-enamide;tetraethylazanium
CID 160757497
benzyl-diethyl-(2-prop-2-enoyloxypropyl)azanium
CID 3022823
bis(benzyl(triethyl)azanium);terephthalate
CID 21225187
bis(benzyl(triethyl)azanium);phthalate
CID 21225163
azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378

Frequently Asked Questions

What is the IUPAC name of benzyl(triethyl)azanium;prop-2-enamide;bromide?
The IUPAC name of benzyl(triethyl)azanium;prop-2-enamide;bromide (CID 88664409) is benzyl(triethyl)azanium;prop-2-enamide;bromide.
What is the SMILES notation for benzyl(triethyl)azanium;prop-2-enamide;bromide?
The canonical SMILES for benzyl(triethyl)azanium;prop-2-enamide;bromide is C=CC(N)=O.CC[N+](CC)(CC)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl(triethyl)azanium;prop-2-enamide;bromide?
The InChIKey is PIZFCIFGERUVBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H22N.C3H5NO.BrH/c1-4-14(5-2,6-3)12-13-10-8-7-9-11-13;1-2-3(4)5;/h7-11H,4-6,12H2,1-3H3;2H,1H2,(H2,4,5);1H/q+1;;/p-1.
What are the key properties of benzyl(triethyl)azanium;prop-2-enamide;bromide?
benzyl(triethyl)azanium;prop-2-enamide;bromide has a molecular weight of 343.31 g/mol, XLogP of -0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triethyl)azanium;prop-2-enamide;bromide is sourced from PubChem (CID 88664409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).