Geometry & MOs

Info

ID:	165486
PubChem CID:	74556717
Reduced:	ClO2C12H13 (1)
Stoich.:	AB2C12D13 (1)
Weight, g/mol:	447.336196
ΔH_f, kcal/mol:	-53.52
Dipole, Da:	4.81
IP(EA), eV:	-9.43(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

N-[(2-butyl-1H-imidazol-1-ium-4-yl)methyl]-1-[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]-N-(pyridin-3-ylmethyl)methanamine

Drug info:

PubChemData

Smile

CCC(=O)C1=CC=CC=C1OCC=CCl

DOS

IR

Vibrations