Geometry & MOs

Info

ID:

66140

PubChem CID:

46499957

Reduced:

NC12H20 (1)

Stoich.:

AB12C20 (1)

Weight, g/mol:

286.21709

ΔHf, kcal/mol:

65.47

Dipole, Da:

1.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.003989

Charge, e:

 1

Chem-info

IUPAC name:

(3,3-dimethyl-2-oxobutyl)-diethyl-(3-phenylprop-2-ynyl)azanium

Drug info:

PubChemData

Smile

CC[N+]1(CCCCC1)CC#CC=C

DOS

IR

Vibrations