Geometry & MOs

Info

ID:	170035
PubChem CID:	75185780
Reduced:	SO4N5C29H33 (1)
Stoich.:	AB4C5D29E33 (1)
Weight, g/mol:	554.203959
ΔH_f, kcal/mol:	-125.57
Dipole, Da:	9.61
IP(EA), eV:	-8.31(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

N-(1,3-benzodioxol-5-ylmethyl)-5-[2,4-dioxo-1-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-4aH-quinazolin-1-ium-3-yl]pentanamide

Drug info:

PubChemData

Smile

C1CCC2C(C1)C(=O)N(C(=O)N2CC3=CC(=O)N4C=CC=CC4=N3)CCC(=O)NCCSCC5=CC=CC=C5

DOS

IR

Vibrations