Geometry & MOs

Info

ID:	173698
PubChem CID:	75671088
Reduced:	O2N5C23H24 (1)
Stoich.:	A2B5C23D24 (1)
Weight, g/mol:	295.155886
ΔH_f, kcal/mol:	74.98
Dipole, Da:	4.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.850374
Charge, e:	1

Chem-info

IUPAC name:

N-(1H-imidazol-1-ium-4-ylmethyl)-1-[2-(2-methylphenoxy)pyridin-3-yl]methanamine

Drug info:

PubChemData

Smile

CC1=C[NH2+]C(=N1)CCNCC2=CN(N=C2C3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

DOS

IR

Vibrations