Geometry & MOs

Info

ID:

219276

PubChem CID:

85098395

Reduced:

SN4O6C38H45 (1)

Stoich.:

AB4C6D38E45 (1)

Weight, g/mol:

685.09233

ΔHf, kcal/mol:

-177.68

Dipole, Da:

5.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.389459

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[2-[2-[[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium;iodide

Drug info:

PubChemData

Smile

CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CCCCC(=O)NCCN5C(=O)C=CC5=O)(C)C

DOS

IR

Vibrations