Geometry & MOs

Info

ID:	140009
PubChem CID:	52629457
Reduced:	SO3N4C25H36 (1)
Stoich.:	AB3C4D25E36 (1)
Weight, g/mol:	428.156336
ΔH_f, kcal/mol:	-88.22
Dipole, Da:	6.2
IP(EA), eV:	-8.38(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-chloro-N-[[4-[(4-ethylpiperazin-4-ium-1-yl)methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide

Drug info:

PubChemData

Smile

CCN1CCN(CC1)CC2=CC=C(C=C2)CNC(=O)C3=CC(=CC=C3)S(=O)(=O)N(CC)CC

DOS

IR

Vibrations