Geometry & MOs

Info

ID:	3438
PubChem CID:	9657
Reduced:	NO2C16H26 (1)
Stoich.:	AB2C16D26 (1)
Weight, g/mol:	264.196354
ΔH_f, kcal/mol:	-38.15
Dipole, Da:	3.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750689
Charge, e:	1

Chem-info

IUPAC name:

[3-hydroxy-3-(4-methoxyphenyl)hex-4-enyl]-trimethylazanium

Drug info:

PubChemData

Smile

CC=CC(CC[N+](C)(C)C)(C1=CC=C(C=C1)OC)O

DOS

IR

Vibrations