Geometry & MOs

Info

ID:

174912

PubChem CID:

75831343

Reduced:

SO2N3C18H24 (1)

Stoich.:

AB2C3D18E24 (1)

Weight, g/mol:

382.167477

ΔHf, kcal/mol:

-18.72

Dipole, Da:

6.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.787559

Charge, e:

 2

Chem-info

IUPAC name:

benzyl-[3-[(1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-yl)sulfonylamino]propyl]-methylazanium

Drug info:

PubChemData

Smile

CCC1=NC(=CS1)C[NH+]2CCCC2C(=O)NC3=CC=C(C=C3)OC

DOS

IR

Vibrations