Geometry & MOs

Info

ID:	173795
PubChem CID:	75683900
Reduced:	O2N3C24H34 (1)
Stoich.:	A2B3C24D34 (1)
Weight, g/mol:	364.213735
ΔH_f, kcal/mol:	-16.86
Dipole, Da:	2.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.134957
Charge, e:	1

Chem-info

IUPAC name:

1-[3-[[(1-pyridin-3-ylpyrrol-2-yl)methylamino]methyl]pyridin-1-ium-2-yl]piperidin-3-ol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2CCN(CC2)C3CCC[NH+](C3)CC4=CC(=CC=C4)OC

DOS

IR

Vibrations