Geometry & MOs

Info

ID:

221218

PubChem CID:

85261531

Reduced:

N5O6H25C29 (1)

Stoich.:

A5B6C25D29 (1)

Weight, g/mol:

539.170177

ΔHf, kcal/mol:

-6.27

Dipole, Da:

9.11

IP(EA), eV:

 -9.13(-1.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

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;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC(=O)OCC1=NC(=O)C2=CC(C=CC2=N1)CN(CC#C)C3=CC=C(C=C3)C(=O)NCC4=CC(=CC=C4)[N+](=O)[O-]

DOS

IR

Vibrations