Geometry & MOs

Info

ID:	165136
PubChem CID:	74503885
Reduced:	N2O3C22H27 (1)
Stoich.:	A2B3C22D27 (1)
Weight, g/mol:	415.247107
ΔH_f, kcal/mol:	-68.99
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.215823
Charge, e:	2

Chem-info

IUPAC name:

[4-[2-hydroxy-3-(4-methoxycarbonylpiperidin-1-ium-1-yl)propoxy]phenyl]methyl-(pyridin-3-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1C[NH2+]C3CC(=O)N(C3)CCCC4=CC=CC=C4)OCO2

DOS

IR

Vibrations