Geometry & MOs

Info

ID:	133322
PubChem CID:	51508661
Reduced:	ClON6C23H24 (1)
Stoich.:	ABC6D23E24 (1)
Weight, g/mol:	420.23995
ΔH_f, kcal/mol:	139.24
Dipole, Da:	15.84
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.980259
Charge, e:	1

Chem-info

IUPAC name:

(6S)-5-[[4-(dimethylamino)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-1-ium-6-carboxamide

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)CN2CC3=C(C[C@H]2C4=NC(=NO4)C5=CC=C(C=C5)Cl)[NH+]=CN3

DOS

IR

Vibrations