Geometry & MOs

Info

ID:	41841
PubChem CID:	8147230
Reduced:	OSN3C24H32 (1)
Stoich.:	ABC3D24E32 (1)
Weight, g/mol:	378.254538
ΔH_f, kcal/mol:	-5.01
Dipole, Da:	8.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.854911
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-(4-butylphenyl)-2-methylpropyl]-[(1S)-1-(4-oxo-1H-quinazolin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)[C@@H](C(C)C)[NH2+]CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2

DOS

IR

Vibrations