Geometry & MOs

Info

ID:

300500

PubChem CID:

121360324

Reduced:

SN2O22C62H92 (1)

Stoich.:

AB2C22D62E92 (1)

Weight, g/mol:

439.167343

ΔHf, kcal/mol:

-957.29

Dipole, Da:

26.57

IP(EA), eV:

 -9.2(-2.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-dodecyl-4,11-dimethyl-3,7lambda6,12-trithia-8-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene 7,7-dioxide

Drug info:

PubChemData

Smile

C[C@H]1C[C@H]([C@H]([C@H]([C@@H]1O)NC(=O)OCOC(=O)C2CCC(CC2)CN3C(=O)CC(C3=O)S)O)O[C@@H]\4C[C@H]5[C@@H]([C@H](C[C@](O5)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]([C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C4)C)O)C)C)O)O)O)O)O)O)O)C(=O)O

DOS

IR

Vibrations