Geometry & MOs

Info

ID:	167328
PubChem CID:	74810071
Reduced:	OSN3C20H28 (1)
Stoich.:	ABC3D20E28 (1)
Weight, g/mol:	439.240582
ΔH_f, kcal/mol:	37.54
Dipole, Da:	18.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.968221
Charge, e:	2

Chem-info

IUPAC name:

(4-methyl-1,4-diazepan-4-ium-1-yl)-[5-[(3-phenylpiperidin-1-ium-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl]methanone

Drug info:

PubChemData

Smile

CCN1C=C(C(=N1)C)C[NH+]2CCCC(C2)C(=O)C3=CC=CC=C3SC

DOS

IR

Vibrations