Geometry & MOs

Info

ID:	167061
PubChem CID:	74775196
Reduced:	O3N4C21H31 (1)
Stoich.:	A3B4C21D31 (1)
Weight, g/mol:	410.258972
ΔH_f, kcal/mol:	-79.44
Dipole, Da:	3.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.979537
Charge, e:	1

Chem-info

IUPAC name:

1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methyl-[[3-(3-methylbutyl)-2-propan-2-ylsulfonylimidazol-4-yl]methyl]azanium

Drug info:

PubChemData

Smile

CC(=O)NCCC1CCCC[NH+]1CC2=C(NN=C2)C3=C(C=C(C=C3)OC)OC

DOS

IR

Vibrations