Geometry & MOs

Info

ID:	39098
PubChem CID:	8139695
Reduced:	ION2C17H20 (1)
Stoich.:	ABC2D17E20 (1)
Weight, g/mol:	394.05421
ΔH_f, kcal/mol:	36.82
Dipole, Da:	13.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.852707
Charge, e:	0

Chem-info

IUPAC name:

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-iodobenzamide

Drug info:

PubChemData

Smile

C[NH+](C)CC1=CC=CC=C1CNC(=O)C2=CC(=CC=C2)I

DOS

IR

Vibrations