Geometry & MOs

Info

ID:	165038
PubChem CID:	74488223
Reduced:	O2N4C26H33 (1)
Stoich.:	A2B4C26D33 (1)
Weight, g/mol:	437.216436
ΔH_f, kcal/mol:	-8.57
Dipole, Da:	3.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.803135
Charge, e:	1

Chem-info

IUPAC name:

5-[3-(2-methoxyphenyl)prop-2-enyl]-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-ium-3-carboxamide

Drug info:

PubChemData

Smile

CC=C(C)C[NH+]1CCC2(CC1)C(=O)N(C(=O)N2CCC3=CC=CC=C3)CC4=CN=CC=C4

DOS

IR

Vibrations