Geometry & MOs

Info

ID:	63082
PubChem CID:	26744213
Reduced:	O2N4C15H21 (1)
Stoich.:	A2B4C15D21 (1)
Weight, g/mol:	417.196037
ΔH_f, kcal/mol:	10.54
Dipole, Da:	1.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.824514
Charge, e:	1

Chem-info

IUPAC name:

(4-benzylpiperazin-4-ium-1-yl)-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone

Drug info:

PubChemData

Smile

CC(C)C1=NOC(=N1)[C@@H]2C[C@H](C[NH+]2CC3=CC=NC=C3)O

DOS

IR

Vibrations