Geometry & MOs

Info

ID:	165133
PubChem CID:	74503656
Reduced:	ClN4O4C21H33 (1)
Stoich.:	AB4C4D21E33 (1)
Weight, g/mol:	377.16876
ΔH_f, kcal/mol:	-56.45
Dipole, Da:	13.26
IP(EA), eV:	-6.4(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[1-(isoquinolin-5-ylmethyl)piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone

Drug info:

PubChemData

Smile

CC1=NON=C1OCC[NH2+]CC2=C(C=CC(=C2)Cl)OCC(C[NH+]3CCCCCC3)O

DOS

IR

Vibrations