Geometry & MOs

Info

ID:	221219
PubChem CID:	85261532
Reduced:	SF3N3O5C25H28 (1)
Stoich.:	AB3C3D5E25F28 (1)
Weight, g/mol:	390.218152
ΔH_f, kcal/mol:	-230.14
Dipole, Da:	7.14
IP(EA), eV:	-9.12(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

benzyl 1-amino-3-methyl-7-(2-phenylethyl)-4a,5,6,7-tetrahydro-2H-pyrrolo[1,2-c]pyrimidin-8-ium-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C2CCC([N+]2=C(N1)N)CCC3=CC=CC=C3)C(=O)OCC4=CC=CC=C4.C(F)(F)(F)S(=O)(=O)[O-]

DOS

IR

Vibrations