Geometry & MOs

Info

ID:	166529
PubChem CID:	74704135
Reduced:	SN3O7H20C23 (1)
Stoich.:	AB3C7D20E23 (1)
Weight, g/mol:	477.265437
ΔH_f, kcal/mol:	-136.95
Dipole, Da:	2.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764823
Charge, e:	1

Chem-info

IUPAC name:

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC(=C2)C(=O)NN=CC3=CC=CC=C3OCC(=O)[O-]

DOS

IR

Vibrations