Geometry & MOs

Info

ID:

124842

PubChem CID:

50898498

Reduced:

INO6C30H30 (1)

Stoich.:

ABC6D30E30 (1)

Weight, g/mol:

601.05168

ΔHf, kcal/mol:

-121.51

Dipole, Da:

5.94

IP(EA), eV:

 -7.55(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

21-[2-(4-chlorophenyl)ethyl]-16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;iodide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)OCCCC2=C3C=CC(=C(C3=C[N+]4=C2C5=CC6=C(C=C5CC4)OCO6)OC)OC.[I-]

DOS

IR

Vibrations