Geometry & MOs

Info

ID:

10496

PubChem CID:

103179

Reduced:

N2S2O4C35H41 (1)

Stoich.:

A2B2C4D35E41 (1)

Weight, g/mol:

617.250775

ΔHf, kcal/mol:

-115.26

Dipole, Da:

4.53

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.256636

Charge, e:

 1

Chem-info

IUPAC name:

7-ethyl-6-[2-[(7-ethylspiro[[1,3]dioxolo[4,5-f][1,3]benzothiazole-2,1'-cyclohexane]-6-ylidene)methyl]but-1-enyl]spiro[[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-ium-2,1'-cyclohexane]

Drug info:

PubChemData

Smile

CCC(=CC1=[N+](C2=CC3=C(C=C2S1)OC4(O3)CCCCC4)CC)C=C5N(C6=CC7=C(C=C6S5)OC8(O7)CCCCC8)CC

DOS

IR

Vibrations