Geometry & MOs

Info

ID:	185410
PubChem CID:	77297547
Reduced:	O4N7C34H43 (1)
Stoich.:	A4B7C34D43 (1)
Weight, g/mol:	397.2159
ΔH_f, kcal/mol:	-108.24
Dipole, Da:	3.86
IP(EA), eV:	-8.64(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-(5-chloropyridin-2-yl)-6-(2-methyl-1-pyrrolidin-3-ylpyrrolidin-1-ium-1-yl)-3,4-dihydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CC1=CC(=NC(=O)C1CNC(=O)C2=C3C(=NN(C3=CC(=C2)C4=CN=C(C=C4)N5CCN(CC5)C(=O)OC(C)(C)C)C(C)C)C)C

DOS

IR

Vibrations