Geometry & MOs

Info

ID:	132981
PubChem CID:	51457469
Reduced:	BrON3H21C23 (1)
Stoich.:	ABC3D21E23 (1)
Weight, g/mol:	434.0868
ΔH_f, kcal/mol:	66.11
Dipole, Da:	2.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.856976
Charge, e:	1

Chem-info

IUPAC name:

(2S,4S)-2-(4-bromophenyl)-4-(3-methoxyphenyl)-2,3,4,10-tetrahydro-1H-pyrimido[1,2-a]benzimidazol-5-ium

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)[C@H]2C[C@@H](NC3=[N+]2C4=CC=CC=C4N3)C5=CC=C(C=C5)Br

DOS

IR

Vibrations