Geometry & MOs

Info

ID:	41776
PubChem CID:	8147098
Reduced:	O2N3C23H25 (1)
Stoich.:	A2B3C23D25 (1)
Weight, g/mol:	426.185138
ΔH_f, kcal/mol:	-3.37
Dipole, Da:	7.67
IP(EA), eV:	-9.0(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

10-[(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)NCC2=NC(=O)C3=C(N2)C4=CC=CC=C4O3

DOS

IR

Vibrations