Geometry & MOs

Info

ID:	133874
PubChem CID:	51606016
Reduced:	SO4N5H16C19 (1)
Stoich.:	AB4C5D16E19 (1)
Weight, g/mol:	362.291986
ΔH_f, kcal/mol:	-26.44
Dipole, Da:	3.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.775743
Charge, e:	1

Chem-info

IUPAC name:

2-methyl-N-[(3R)-1-(1-methylpiperidin-4-yl)piperidin-1-ium-3-yl]-5-(2-methylpropyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

COC1=CC(=CC2=C([N+]3=C(NC2=O)SC(=N3)C4=CN=CC=C4)N)C=C(C1=O)OC

DOS

IR

Vibrations