Geometry & MOs

Info

ID:	439150
PubChem CID:	135228915
Reduced:	NC12H19 (2)
Stoich.:	AB12C19 (2)
Weight, g/mol:	451.192963
ΔH_f, kcal/mol:	-7.0
Dipole, Da:	2.95
IP(EA), eV:	-8.35(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-[(2Z)-2-[3-tert-butyl-7-ethyl-6-(2-sulfanylidene-1H-pyrimidin-5-yl)-3,4-dihydro-2H-isoquinolin-1-ylidene]acetyl]but-2-enoic acid

Drug info:

PubChemData

Smile

CC=N/C=C(\C)/C1=CC=CC=C1C(C)CC(C)C2CCN(C2)C(C)(C)C

DOS

IR

Vibrations