Geometry & MOs

Info

ID:	81085
PubChem CID:	49854333
Reduced:	N2O2S2C32H35 (1)
Stoich.:	A2B2C2D32E35 (1)
Weight, g/mol:	642.2586
ΔH_f, kcal/mol:	4.9
Dipole, Da:	2.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.584350
Charge, e:	0

Chem-info

IUPAC name:

6-[(2E)-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-6-methoxy-6-oxohexylidene]-3,3-dimethyl-5-thiophen-2-ylindol-1-yl]hexanoate

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

CC\1(C2=C(C=CC(=C2)C3=CC=CS3)N(/C1=C/C=C/C=C/C4=[N+](C5=CC=CC=C5S4)CO)CCCCCO)C

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

CC\1(C2=C(C=CC(=C2)C3=CC=CS3)N(/C1=C/C=C/C=C/C4=[N+](C5=CC=CC=C5S4)CO)CCCCCO)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):