Geometry & MOs

Info

ID:	165497
PubChem CID:	74558944
Reduced:	O2N3C15H24 (1)
Stoich.:	A2B3C15D24 (1)
Weight, g/mol:	318.218152
ΔH_f, kcal/mol:	27.66
Dipole, Da:	7.59
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752487
Charge, e:	1

Chem-info

IUPAC name:

1-(3-methylcyclohexyl)-4-[(3-nitrophenyl)methyl]piperazin-1-ium

Drug info:

PubChemData

Smile

CCC(C)[NH+]1CCN(CC1)CC2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations