Geometry & MOs

Info

ID:	41817
PubChem CID:	8147155
Reduced:	ON3C24H32 (1)
Stoich.:	AB3C24D32 (1)
Weight, g/mol:	378.254538
ΔH_f, kcal/mol:	-0.53
Dipole, Da:	9.2
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766426
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[(1R)-1-(4-oxo-1H-quinazolin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

C[C@@H](C1=NC(=O)C2=CC=CC=C2N1)[NH2+][C@H](C3=CC=C(C=C3)CC(C)C)C(C)C

DOS

IR

Vibrations