Geometry & MOs

Info

ID:

215118

PubChem CID:

85084184

Reduced:

BrN2O6C38H47 (1)

Stoich.:

AB2C6D38E47 (1)

Weight, g/mol:

627.343412

ΔHf, kcal/mol:

-60.48

Dipole, Da:

62.7

IP(EA), eV:

 -4.78(-3.5)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[6-(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl)hexyl]-9-methoxy-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-4,6(17),7,9,15-pentaen-14-ol

Drug info:

PubChemData

Smile

COC1=C2C3=C(CN(CCC34C=CC(CC4O2)O)CCCCCC[N+]5=CC6=C7C(=C(C=C6)OC)OC8C7(CC5)C=CC(C8)O)C=C1.[Br-]

DOS

IR

Vibrations