Geometry & MOs

Info

ID:	219790
PubChem CID:	85164899
Reduced:	N4O5C35H42 (1)
Stoich.:	A4B5C35D42 (1)
Weight, g/mol:	598.330777
ΔH_f, kcal/mol:	-100.13
Dipole, Da:	3.67
IP(EA), eV:	-7.8(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-benzyl-2-(2-methoxyethyl)piperazin-1-yl]-3-(1-tritylimidazol-4-yl)propan-1-one

Drug info:

PubChemData

Smile

CCC1=C2C=C3C(C(C(=N3)C=C4C(=C5CCC(=C5N4)C6=NC(=C(C(=C1C)N2)C=O)C(C6CCC(=O)OC)C)C)(CC)O)(C)O

DOS

IR

Vibrations