Geometry & MOs

Info

ID:	35624
PubChem CID:	7980111
Reduced:	NC17H26 (1)
Stoich.:	AB17C26 (1)
Weight, g/mol:	278.212004
ΔH_f, kcal/mol:	14.79
Dipole, Da:	2.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.208701
Charge, e:	1

Chem-info

IUPAC name:

(3,4-dimethoxyphenyl)methyl-[(1R,2S,3S)-2,3-dimethylcyclohexyl]azanium

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@H]([C@H]1C)[NH2+]C/C=C/C2=CC=CC=C2

DOS

IR

Vibrations