Geometry & MOs

Info

ID:	167215
PubChem CID:	74793959
Reduced:	N2O3C23H33 (1)
Stoich.:	A2B3C23D33 (1)
Weight, g/mol:	374.268176
ΔH_f, kcal/mol:	-76.9
Dipole, Da:	4.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752845
Charge, e:	2

Chem-info

IUPAC name:

[2-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)phenyl]methyl-methyl-[2-(1H-pyrazol-4-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CC1=C(OCCO1)C(=O)N2CCC(CC2)C3CC[NH+](C3)CCC4=CC=CC=C4

DOS

IR

Vibrations