Geometry & MOs

Info

ID:

219719

PubChem CID:

85164672

Reduced:

SO9C30H36 (1)

Stoich.:

AB9C30D36 (1)

Weight, g/mol:

572.198108

ΔHf, kcal/mol:

-321.87

Dipole, Da:

9.1

IP(EA), eV:

 -8.93(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methylbenzenesulfonate;methyl 14-benzyl-12-oxo-8-aza-14-azoniapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC2CC=C3C4CCC5(CC4(CC5=C)C(C3C2(C)C(=O)OC)C(=O)OC)OC(=O)C

DOS

IR

Vibrations