Geometry & MOs

Info

ID:	134128
PubChem CID:	51650024
Reduced:	N2C26H31 (1)
Stoich.:	A2B26C31 (1)
Weight, g/mol:	391.144001
ΔH_f, kcal/mol:	79.87
Dipole, Da:	4.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.002808
Charge, e:	1

Chem-info

IUPAC name:

methyl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]-[(2,3,4-trimethoxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

C[C@H](C1=CC=CC=C1)N[C@H]2CC[NH+](C[C@@H]2C3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations