Geometry & MOs

Info

ID:	194154
PubChem CID:	78491703
Reduced:	N4O4C22H29 (1)
Stoich.:	A4B4C22D29 (1)
Weight, g/mol:	413.21888
ΔH_f, kcal/mol:	16.26
Dipole, Da:	29.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.988888
Charge, e:	1

Chem-info

IUPAC name:

N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-3-methyl-4-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])C(=O)NCC(C2=CC=C(C=C2)N(C)C)[NH+]3CCOCC3

DOS

IR

Vibrations