Geometry & MOs

Info

ID:

53008

PubChem CID:

14709391

Reduced:

SN4H19C23 (1)

Stoich.:

AB4C19D23 (1)

Weight, g/mol:

512.037975

ΔHf, kcal/mol:

140.15

Dipole, Da:

4.78

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.373227

Charge, e:

 0

Chem-info

IUPAC name:

8-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-11-thia-13,16-diaza-1-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;perchlorate

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C2=CC3=[N+](C4=CC=CC=C42)C5=NC=CN=C5S3

DOS

IR

Vibrations