Geometry & MOs

Info

ID:

173524

PubChem CID:

75648645

Reduced:

OSN3H14C19 (1)

Stoich.:

ABC3D14E19 (1)

Weight, g/mol:

337.07897

ΔHf, kcal/mol:

111.67

Dipole, Da:

5.68

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.281418

Charge, e:

 2

Chem-info

IUPAC name:

7-bromo-2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5H-pyrido[1,2-a]pyrimidin-5-ium-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=CSC(=N2)NN=C3C=C(C4=CC=CC=C43)[O-]

DOS

IR

Vibrations