Geometry & MOs

Info

ID:	438838
PubChem CID:	135228595
Reduced:	ON3C31H41 (1)
Stoich.:	AB3C31D41 (1)
Weight, g/mol:	446.268176
ΔH_f, kcal/mol:	6.98
Dipole, Da:	3.1
IP(EA), eV:	-7.39(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[6-tert-butyl-9-(1-butyl-1,2,4-triazol-3-yl)-10-methoxy-2-methylidene-6,7-dihydrobenzo[a]quinolizin-3-yl]ethanone

Drug info:

PubChemData

Smile

CCCC(=C)C1=CN2C(CC3=CC(=C(C=C3C2=CC1=C)CC)/C(=C/N)/C=NCC(=O)C)C(C)(C)C

DOS

IR

Vibrations