Geometry & MOs

Info

ID:	140690
PubChem CID:	52741317
Reduced:	O2N4C25H33 (1)
Stoich.:	A2B4C25D33 (1)
Weight, g/mol:	445.263723
ΔH_f, kcal/mol:	-18.81
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.050040
Charge, e:	1

Chem-info

IUPAC name:

N-[(2R)-1-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-yl]-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H](C[NH+](C1)C[C@@H](C)NC(=O)C2=CC(=CC=C2)OCC3=CN4C=CC=CC4=N3)C

DOS

IR

Vibrations