Geometry & MOs

Info

ID:	79698
PubChem CID:	49830017
Reduced:	O4N7C19H22 (1)
Stoich.:	A4B7C19D22 (1)
Weight, g/mol:	417.11777
ΔH_f, kcal/mol:	11.98
Dipole, Da:	14.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.935108
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(3-bromophenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-1-ium-6-yl]-6-ethoxyphenol

Drug info:

PubChemData

Smile

C1COCCN1C2=NC(=NC(=N2)NN=CC3=CC=CC=C3C(=O)[O-])N4CCOCC4

DOS

IR

Vibrations