Geometry & MOs

Info

ID:	214194
PubChem CID:	84970652
Reduced:	SN7C16H22 (1)
Stoich.:	AB7C16D22 (1)
Weight, g/mol:	371.183164
ΔH_f, kcal/mol:	125.3
Dipole, Da:	5.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.147874
Charge, e:	1

Chem-info

IUPAC name:

methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCN1C=NN(C1=S)C[NH+](C)C(C)C2=CC=C(C=C2)N3C=NC=N3

DOS

IR

Vibrations