Geometry & MOs

Info

ID:	218072
PubChem CID:	85088818
Reduced:	NSO6C21H31 (1)
Stoich.:	ABC6D21E31 (1)
Weight, g/mol:	425.250084
ΔH_f, kcal/mol:	-260.89
Dipole, Da:	8.59
IP(EA), eV:	-8.8(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N,N,7-triethyl-4a-(3-hydroxyphenyl)-3-methyl-4,5,6,8,8a,9-hexahydro-1H-pyrrolo[3,2-g]isoquinoline-2-carbothioamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OC(=S)OC2CC(CC2NC(=O)OC(C)(C)C)COCOC

DOS

IR

Vibrations