Geometry & MOs

Info

ID:	218459
PubChem CID:	85089480
Reduced:	O4N5H22C26 (1)
Stoich.:	A4B5C22D26 (1)
Weight, g/mol:	469.236542
ΔH_f, kcal/mol:	-23.39
Dipole, Da:	3.13
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801027
Charge, e:	0

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-N-[(3-butyl-2-phenylimidazol-4-yl)methyl]-3-(furan-3-yl)prop-2-en-1-amine

Drug info:

PubChemData

Smile

CC(=O)NC1=CC=CC(=C1)CC2=NC3=[N+](C(=O)N(C(=O)C3=N2)CC4=CC=CC=C4)CC5=COC=C5

DOS

IR

Vibrations