Geometry & MOs

Info

ID:	164791
PubChem CID:	74453727
Reduced:	O2N6C27H41 (1)
Stoich.:	A2B6C27D41 (1)
Weight, g/mol:	357.229051
ΔH_f, kcal/mol:	-15.1
Dipole, Da:	6.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799039
Charge, e:	1

Chem-info

IUPAC name:

[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]methyl-(1-pyrimidin-2-ylpiperidin-3-yl)azanium

Drug info:

PubChemData

Smile

CCC1CCC2C(C1)CC(C(=O)N2)C[NH+](CC3=CC=C(C=C3)OC)CC4=NN=NN4C5CCCC5

DOS

IR

Vibrations