Geometry & MOs

Info

ID:

165872

PubChem CID:

74608410

Reduced:

O2N3C28H42 (1)

Stoich.:

A2B3C28D42 (1)

Weight, g/mol:

441.20727

ΔHf, kcal/mol:

-29.4

Dipole, Da:

4.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752953

Charge, e:

 1

Chem-info

IUPAC name:

6-acetyl-2-[[4-(1H-imidazo[1,2-a]pyridin-4-ium-2-ylmethyl)piperazin-1-yl]methyl]-5-methyl-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(C)N1CCC(CC1)[NH+]2CCN(CC2CCO)CC3=CC=C(C=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations