Geometry & MOs

Info

ID:	165459
PubChem CID:	74552628
Reduced:	FN3C12H13 (1)
Stoich.:	AB3C12D13 (1)
Weight, g/mol:	398.304562
ΔH_f, kcal/mol:	31.81
Dipole, Da:	3.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794562
Charge, e:	2

Chem-info

IUPAC name:

1-(4-ethylpiperazin-4-ium-1-yl)-3-(12-methyl-1-aza-4-azoniatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propan-2-ol

Drug info:

PubChemData

Smile

C1CNC(C2=C1N=C[NH2+]2)C3=CC=C(C=C3)F

DOS

IR

Vibrations