Geometry & MOs

Info

ID:	165097
PubChem CID:	74499977
Reduced:	N2O2C21H29 (1)
Stoich.:	A2B2C21D29 (1)
Weight, g/mol:	389.224932
ΔH_f, kcal/mol:	-27.45
Dipole, Da:	4.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753004
Charge, e:	2

Chem-info

IUPAC name:

3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-1-ium-3-yl]-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(O1)C(=O)N(C)C2CCC[NH+](C2)CCC3=CC=CC=C3)C

DOS

IR

Vibrations