Geometry & MOs

Info

ID:	437294
PubChem CID:	135221965
Reduced:	NS3H15C19 (1)
Stoich.:	AB3C15D19 (1)
Weight, g/mol:	692.575698
ΔH_f, kcal/mol:	121.67
Dipole, Da:	5.4
IP(EA), eV:	-8.97(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-4-[4-[(2S)-1-[(4-tert-butylcyclohexyl)methyl]piperazin-2-yl]butyl]-1-[2-[4-(2-methylpropyl)phenyl]propyl]-2-(naphthalen-2-ylmethyl)piperazine

Drug info:

PubChemData

Smile

C1=CSC(=C1)C=CC(C2=CC=CS2)SCC3=CC=C(C=C3)C#N

DOS

IR

Vibrations