Geometry & MOs

Info

ID:	132979
PubChem CID:	51457284
Reduced:	O4N5C24H29 (1)
Stoich.:	A4B5C24D29 (1)
Weight, g/mol:	434.0868
ΔH_f, kcal/mol:	-41.0
Dipole, Da:	13.29
IP(EA), eV:	-9.68(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N=C2C(CC3C(N2C(C)C)CC4CCCCN4C3=O)C#N)[N+](=O)[O-]

DOS

IR

Vibrations