Geometry & MOs

Info

ID:	133875
PubChem CID:	51606588
Reduced:	ON5C20H36 (1)
Stoich.:	AB5C20D36 (1)
Weight, g/mol:	362.291986
ΔH_f, kcal/mol:	-10.48
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752912
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CC1=NN(C(=C1)C(=O)N[C@@H]2CCC[NH+](C2)C3CCN(CC3)C)C

DOS

IR

Vibrations