Geometry & MOs

Info

ID:	193738
PubChem CID:	78433865
Reduced:	O2N6C22H37 (1)
Stoich.:	A2B6C22D37 (1)
Weight, g/mol:	419.208316
ΔH_f, kcal/mol:	-35.45
Dipole, Da:	12.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761645
Charge, e:	1

Chem-info

IUPAC name:

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

Drug info:

PubChemData

Smile

COC1CCC2CC(C(=O)NC2C1)C(C3=NN=NN3C4CCCCC4)[NH+]5CCCC5

DOS

IR

Vibrations