Geometry & MOs

Info

ID:	37819
PubChem CID:	8024822
Reduced:	ClN3C18H19 (1)
Stoich.:	AB3C18D19 (1)
Weight, g/mol:	298.204513
ΔH_f, kcal/mol:	100.86
Dipole, Da:	11.89
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.816342
Charge, e:	2

Chem-info

IUPAC name:

(1-benzylpiperidin-1-ium-4-yl)-[(2-hydroxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=NN(C(=C1C[NH2+]CC2=CC=CC=C2)Cl)C3=CC=CC=C3

DOS

IR

Vibrations