Geometry & MOs

Info

ID:

318532

PubChem CID:

126651778

Reduced:

SN2O2H46C73 (1)

Stoich.:

AB2C2D46E73 (1)

Weight, g/mol:

271.217424

ΔHf, kcal/mol:

269.37

Dipole, Da:

1.21

IP(EA), eV:

 -7.88(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyridin-1-ium-1-yl]-N,N-dimethylbutan-1-amine

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=CC=C3)C4=C5C6=CC=CC=C6OC5=C7C(=C4)C8(C9=CC=CC=C9SC1=CC=CC=C18)C1=CC(=C2C3=CC=CC=C3OC2=C17)N(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1

DOS

IR

Vibrations