Geometry & MOs

Info

ID:	173756
PubChem CID:	75679634
Reduced:	ClON4C20H30 (1)
Stoich.:	ABC4D20E30 (1)
Weight, g/mol:	413.201122
ΔH_f, kcal/mol:	-5.32
Dipole, Da:	1.63
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.984095
Charge, e:	1

Chem-info

IUPAC name:

dimethyl-[1-(4-methylphenyl)-2-[[2-(2,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetyl]amino]ethyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(CNC(=O)CC(C)N2C(=C(C(=N2)C)Cl)C)[NH+](C)C

DOS

IR

Vibrations