Geometry & MOs

Info

ID:	185684
PubChem CID:	77332150
Reduced:	ClO3N4C25H37 (1)
Stoich.:	AB3C4D25E37 (1)
Weight, g/mol:	589.364148
ΔH_f, kcal/mol:	-146.17
Dipole, Da:	4.23
IP(EA), eV:	-9.38(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-[8a-acetyloxy-2-(cyclopropylmethyl)-2-methyl-6-(6-phenylhexanoylamino)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-2-ium-4a-yl]phenyl] acetate

Drug info:

PubChemData

Smile

CN1C2C(N=C1CCCCCCCCCC(CCC3=CC=C(C=C3)Cl)O)N(C(=O)NC2=O)C

DOS

IR

Vibrations