Geometry & MOs

Info

ID:	133955
PubChem CID:	51620456
Reduced:	N3O5C18H30 (1)
Stoich.:	A3B5C18D30 (1)
Weight, g/mol:	381.265437
ΔH_f, kcal/mol:	-180.86
Dipole, Da:	5.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755066
Charge, e:	1

Chem-info

IUPAC name:

(2S)-N-[4-(dimethylamino)phenyl]-2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CC[NH2+][C@H](CC(=O)NC1=C(C=C(C=C1)OC)OC)C(=O)[O-]

DOS

IR

Vibrations