Geometry & MOs

Info

ID:	133976
PubChem CID:	51621132
Reduced:	O2N5C23H34 (1)
Stoich.:	A2B5C23D34 (1)
Weight, g/mol:	400.229683
ΔH_f, kcal/mol:	-22.77
Dipole, Da:	7.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.170065
Charge, e:	2

Chem-info

IUPAC name:

N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]-2-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)C[NH+]2CCN(CC2)CC(=O)NC3=CC=NN3C4CCCC4

DOS

IR

Vibrations