Geometry & MOs

Info

ID:	231419
PubChem CID:	87573658
Reduced:	SCl2O2N4H14C17 (1)
Stoich.:	AB2C2D4E14F17 (1)
Weight, g/mol:	643.281503
ΔH_f, kcal/mol:	58.67
Dipole, Da:	4.6
IP(EA), eV:	-8.92(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzenesulfonate;tert-butyl 2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoate

Drug info:

PubChemData

Smile

C1C=CC=C2N1C(N(C(C2=O)C3=CC(=NC=C3)Cl)O)CC4=CN=C(S4)Cl

DOS

IR

Vibrations