Geometry & MOs

Info

ID:	140004
PubChem CID:	52628725
Reduced:	OCl2N2C21H24 (1)
Stoich.:	AB2C2D21E24 (1)
Weight, g/mol:	458.244367
ΔH_f, kcal/mol:	-37.86
Dipole, Da:	1.86
IP(EA), eV:	-8.96(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3S)-2-(furan-2-carbonyl)-N-[1-[(3-methylphenyl)methyl]piperidin-1-ium-4-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2CCC(CC2)NC(=O)CC3=CC(=C(C=C3)Cl)Cl

DOS

IR

Vibrations