Geometry & MOs

Info

ID:

161020

PubChem CID:

57390542

Reduced:

NO6H26C28 (1)

Stoich.:

AB6C26D28 (1)

Weight, g/mol:

486.191663

ΔHf, kcal/mol:

-129.75

Dipole, Da:

2.23

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.702852

Charge, e:

 1

Chem-info

IUPAC name:

3-[4-[(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]butoxy]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

DOS

IR

Vibrations