Geometry & MOs

Info

ID:

166875

PubChem CID:

74747437

Reduced:

SO3N4C27H37 (1)

Stoich.:

AB3C4D27E37 (1)

Weight, g/mol:

353.208984

ΔHf, kcal/mol:

-95.34

Dipole, Da:

7.06

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754543

Charge, e:

 1

Chem-info

IUPAC name:

(4-pyridin-1-ium-2-ylpiperazin-1-yl)-(1-pyrimidin-2-ylpiperidin-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(SC2C1C(=O)NC(N2)C[NH+]3CCN(CC3)C(=O)CCC(=O)C4=CC5=C(CCCC5)C=C4)C

DOS

IR

Vibrations