Geometry & MOs

Info

ID:	166217
PubChem CID:	74651044
Reduced:	OSN2C23H29 (1)
Stoich.:	ABC2D23E29 (1)
Weight, g/mol:	402.221523
ΔH_f, kcal/mol:	0.42
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.009301
Charge, e:	1

Chem-info

IUPAC name:

7a-methyl-N-[[4-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=CC=C(C=C2)CNC(=O)C3CC4=CC=CC=C4S3

DOS

IR

Vibrations