Geometry & MOs

Info

ID:

161019

PubChem CID:

57390541

Reduced:

BrNO6H26C28 (1)

Stoich.:

ABC6D26E28 (1)

Weight, g/mol:

472.176013

ΔHf, kcal/mol:

-142.69

Dipole, Da:

3.2

IP(EA), eV:

 -7.85(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[3-[(17-methoxy-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-octaen-16-yl)oxy]propoxy]phenol

Drug info:

PubChemData

Smile

COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OCCCOC6=CC=CC=C6O.[Br-]

DOS

IR

Vibrations