Geometry & MOs

Info

ID:	173904
PubChem CID:	75696474
Reduced:	O2N5C26H40 (1)
Stoich.:	A2B5C26D40 (1)
Weight, g/mol:	452.338936
ΔH_f, kcal/mol:	-0.72
Dipole, Da:	11.87
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.986343
Charge, e:	1

Chem-info

IUPAC name:

N,N-dimethyl-4-[5-[[2-methyl-4-[(4-methylpiperazin-1-ium-1-yl)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-1,3,4-oxadiazol-2-yl]aniline

Drug info:

PubChemData

Smile

CC1=CC(C(CC1CC2=NN=C(O2)C3=CC=NC=C3)C(C)C)C[NH+]4CCN(CC4)CCOC

DOS

IR

Vibrations