Geometry & MOs

Info

ID:	165503
PubChem CID:	74558967
Reduced:	O2N3C26H38 (1)
Stoich.:	A2B3C26D38 (1)
Weight, g/mol:	277.191603
ΔH_f, kcal/mol:	7.72
Dipole, Da:	5.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.914598
Charge, e:	1

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-ylmethyl)-4-butan-2-ylpiperazin-4-ium

Drug info:

PubChemData

Smile

CC1=CC=C(O1)CN2CC[NH+](CC2CCO)C3CCN(CC3)C4=CC5=C(CCC5)C=C4

DOS

IR

Vibrations