Geometry & MOs

Info

ID:	1307
PubChem CID:	4135
Reduced:	NO2C28H44 (1)
Stoich.:	AB2C28D44 (1)
Weight, g/mol:	426.337205
ΔH_f, kcal/mol:	-58.6
Dipole, Da:	2.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.970091
Charge, e:	1

Chem-info

IUPAC name:

benzyl-dimethyl-[2-[2-[2-methyl-4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)OCCOCC[N+](C)(C)CC2=CC=CC=C2

DOS

IR

Vibrations