Geometry & MOs

Info

ID:	173699
PubChem CID:	75671171
Reduced:	ON4C17H19 (1)
Stoich.:	AB4C17D19 (1)
Weight, g/mol:	429.322952
ΔH_f, kcal/mol:	76.85
Dipole, Da:	4.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.797657
Charge, e:	1

Chem-info

IUPAC name:

cyclohexyl-[3-[3-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl-methylamino]methyl]phenoxy]-2-hydroxypropyl]-methylazanium

Drug info:

PubChemData

Smile

CC1=CC=CC=C1OC2=C(C=CC=N2)CNCC3=C[NH2+]C=N3

DOS

IR

Vibrations