Geometry & MOs

Info

ID:	167140
PubChem CID:	74785690
Reduced:	ON3C22H28 (1)
Stoich.:	AB3C22D28 (1)
Weight, g/mol:	410.260314
ΔH_f, kcal/mol:	44.83
Dipole, Da:	6.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.034869
Charge, e:	2

Chem-info

IUPAC name:

1-(azocan-1-ium-1-yl)-3-[5-methoxy-2-(thiomorpholin-4-ium-4-ylmethyl)phenoxy]propan-2-ol

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)C[NH2+]C(C)C2=C(N(N=C2)C3=CC=C(C=C3)OC)C

DOS

IR

Vibrations