Geometry & MOs

Info

ID:	166139
PubChem CID:	74642563
Reduced:	SN2O2C21H29 (1)
Stoich.:	AB2C2D21E29 (1)
Weight, g/mol:	405.241627
ΔH_f, kcal/mol:	-33.59
Dipole, Da:	5.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755361
Charge, e:	0

Chem-info

IUPAC name:

N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)S(=O)(=O)NC(C[NH+]2CCCCC2)C3=CC=CC=C3)C

DOS

IR

Vibrations