Geometry & MOs

Info

ID:	120723
PubChem CID:	50742188
Reduced:	OSN2C25H30 (1)
Stoich.:	ABC2D25E30 (1)
Weight, g/mol:	348.23274
ΔH_f, kcal/mol:	38.1
Dipole, Da:	17.29
IP(EA), eV:	-7.8(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

dimethyl-[1-[(1R,2S,3R,6S)-3-methyl-4-oxo-2,6-diphenylcyclohexyl]propylidene]azanium

Drug info:

PubChemData

Smile

CCC(=[N+](C)C)[C@@H]1[C@H](CC(=O)[C@@H]([C@H]1C2=CC=CC=C2)C)C3=CC=CC=C3.C(#N)[S-]

DOS

IR

Vibrations