Geometry & MOs

Info

ID:

179780

PubChem CID:

76531221

Reduced:

PN3O4H24C32 (3)

Stoich.:

AB3C4D24E32 (3)

Weight, g/mol:

661.425034

ΔHf, kcal/mol:

-48.59

Dipole, Da:

8.94

IP(EA), eV:

 -8.61(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-[4-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-5-yl]phenoxy]ethoxy]ethoxymethyl-triethylazanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C=C(C#N)C2=CC=C(C=C2)OP3(=NP(=NP(=N3)(OC4=CC=C(C=C4)C(=CC5=CC=C(C=C5)OC)C#N)OC6=CC=C(C=C6)C(=CC7=CC=C(C=C7)OC)C#N)(OC8=CC=C(C=C8)C(=CC9=CC=C(C=C9)OC)C#N)OC1=CC=C(C=C1)C(=CC1=CC=C(C=C1)OC)C#N)OC1=CC=C(C=C1)C(=CC1=CC=C(C=C1)OC)C#N

DOS

IR

Vibrations