Geometry & MOs

Info

ID:	137688
PubChem CID:	52245326
Reduced:	ClON4C18H29 (1)
Stoich.:	ABC4D18E29 (1)
Weight, g/mol:	353.210814
ΔH_f, kcal/mol:	-34.72
Dipole, Da:	3.71
IP(EA), eV:	-8.55(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-piperidin-1-ium-1-ylethyl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)NCCN2CCCCC2)Cl

DOS

IR

Vibrations