Geometry & MOs

Info

ID:	221784
PubChem CID:	85286140
Reduced:	ClSO4N6C31H41 (1)
Stoich.:	ABC4D6E31F41 (1)
Weight, g/mol:	621.04392
ΔH_f, kcal/mol:	-115.11
Dipole, Da:	7.62
IP(EA), eV:	-8.54(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-5-[2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazol-3-ium-4-one;iodide

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

CCCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC)C3NC4CC5C(CC4C(=O)N3)N(C=N5)CC6=CC=CC=C6Cl

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

CCCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC)C3NC4CC5C(CC4C(=O)N3)N(C=N5)CC6=CC=CC=C6Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):