Geometry & MOs

Info

ID:	138614
PubChem CID:	52393522
Reduced:	N2C21H29 (1)
Stoich.:	A2B21C29 (1)
Weight, g/mol:	351.182101
ΔH_f, kcal/mol:	57.95
Dipole, Da:	4.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.142853
Charge, e:	1

Chem-info

IUPAC name:

2-[[3-(1H-imidazol-3-ium-3-yl)propyl-(pyridin-4-ylmethyl)azaniumyl]methyl]benzoate

Drug info:

PubChemData

Smile

CN(CCC1=CC=CC=C1)C2CC[NH+](CC2)CC3=CC=CC=C3

DOS

IR

Vibrations