Geometry & MOs

Info

ID:	414337
PubChem CID:	135087293
Reduced:	ClN4O4C19H23 (1)
Stoich.:	AB4C4D19E23 (1)
Weight, g/mol:	592.337319
ΔH_f, kcal/mol:	-125.62
Dipole, Da:	6.56
IP(EA), eV:	-8.38(-0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,9S,12R)-3-benzyl-13-[3-(dimethylamino)benzoyl]-7,12-dimethyl-9-propan-2-yl-1,4,7,10,13-pentazacyclohexadecane-2,5,8,11-tetrone

Drug info:

PubChemData

Smile

CN1C=NC=C1CN(CCO)C(=O)C2CC(=O)N(C2)C3=CC(=C(C=C3)OC)Cl

DOS

IR

Vibrations