Geometry & MOs

Info

ID:

405349

PubChem CID:

135073576

Reduced:

SN4O9C30H34 (1)

Stoich.:

AB4C9D30E34 (1)

Weight, g/mol:

627.212475

ΔHf, kcal/mol:

-270.73

Dipole, Da:

9.33

IP(EA), eV:

 -8.5(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(E)-2-hydroxy-1-methoxy-6-[5-methoxy-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]-1,4-dioxohex-2-ene-3-diazonium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)NCCC2=C(N(C3=C2C=C(C=C3)OC)C(=O)OC(C)(C)C)CCC(=O)/C(=C(/C(=O)OC)\[O-])/[N+]#N

DOS

IR

Vibrations