Geometry & MOs

Info

ID:	174966
PubChem CID:	75839364
Reduced:	O2N6C17H21 (1)
Stoich.:	A2B6C17D21 (1)
Weight, g/mol:	275.109233
ΔH_f, kcal/mol:	42.49
Dipole, Da:	5.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806343
Charge, e:	2

Chem-info

IUPAC name:

furan-2-ylmethyl-(1H-imidazol-1-ium-2-ylmethyl)-(thiophen-3-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2CC(CC2=O)C(=O)NCCCC3=NN=N[N-]3

DOS

IR

Vibrations