Geometry & MOs

Info

ID:	133131
PubChem CID:	51481250
Reduced:	OSN5C18H25 (1)
Stoich.:	ABC5D18E25 (1)
Weight, g/mol:	415.204196
ΔH_f, kcal/mol:	20.04
Dipole, Da:	4.19
IP(EA), eV:	-9.15(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

ethyl 4-[[6-(4-methylpiperazin-4-ium-1-yl)pyridin-1-ium-3-yl]methylcarbamothioylamino]benzoate

Drug info:

PubChemData

Smile

CC1CCN(CC1)C(=O)[C@H](C)SC2=NN=NN2C3=C(C=C(C=C3)C)C

DOS

IR

Vibrations