Geometry & MOs

Info

ID:	47222
PubChem CID:	10530728
Reduced:	ON3H37C38 (1)
Stoich.:	AB3C37D38 (1)
Weight, g/mol:	492.123801
ΔH_f, kcal/mol:	103.05
Dipole, Da:	3.51
IP(EA), eV:	-8.47(-0.09)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(5Z)-3-ethyl-2-[(Z)-(3-ethyl-4-methyl-1,3-thiazol-2-ylidene)methyl]-5-[(2Z)-2-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-1,3-thiazol-3-ium-4-one

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC=C(C=C1)CNCC(CC2=CNC3=CC=CC=C32)NC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

COC1=CC=C(C=C1)CNCC(CC2=CNC3=CC=CC=C32)NC(C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):