Geometry & MOs

Info

ID:

3275

PubChem CID:

9424

Reduced:

SN2O12H36C40 (1)

Stoich.:

AB2C12D36E40 (1)

Weight, g/mol:

768.198896

ΔHf, kcal/mol:

-298.98

Dipole, Da:

18.07

IP(EA), eV:

 -7.19(-2.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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;sulfate

Drug info:

PubChemData

Smile

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[O-]S(=O)(=O)[O-]

DOS

IR

Vibrations