Geometry & MOs

Info

ID:	39864
PubChem CID:	8142593
Reduced:	O2N4C22H31 (1)
Stoich.:	A2B4C22D31 (1)
Weight, g/mol:	383.17012
ΔH_f, kcal/mol:	-20.27
Dipole, Da:	3.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.783546
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5R)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]methyl N-[(E)-4-methylpentan-2-ylideneamino]carbamodithioate

Drug info:

PubChemData

Smile

CCN(CC)C1=CC=C(C=C1)C(=O)NNC(=O)C[NH+](C)CC2=CC=C(C=C2)C

DOS

IR

Vibrations