Geometry & MOs

Info

ID:

146772

PubChem CID:

53747092

Reduced:

SO3N4H66C84 (1)

Stoich.:

AB3C4D66E84 (1)

Weight, g/mol:

409.152537

ΔHf, kcal/mol:

252.67

Dipole, Da:

3.71

IP(EA), eV:

 -7.91(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

20-butyl-15,16-dimethoxy-5,6-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1,3,8,10,12,14,16,18-octaene-11,19-diol

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OC(C=CC=C(C2=CC=C(C=C2)N(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=C(C=C5)N(C6=CC=CC=C6)C7=CC=CC=C7)(C8=CC=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC=C1)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations