Geometry & MOs

Info

ID:

327742

PubChem CID:

126690938

Reduced:

OSN2H27C33 (1)

Stoich.:

ABC2D27E33 (1)

Weight, g/mol:

631.274287

ΔHf, kcal/mol:

102.09

Dipole, Da:

2.97

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.797428

Charge, e:

 1

Chem-info

IUPAC name:

4-[[1-benzyl-4-[(E)-[6-(2,6-dimethoxyphenyl)-3-methyl-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-2-yl]-methylamino]butanamide

Drug info:

PubChemData

Smile

CN1C2=C(C=C(C=C2)C3=CC=CC=C3)SC1=CC=CC4=CC=[N+](C5=CC=CC=C45)CC6=CC(=CC=C6)O

DOS

IR

Vibrations