Geometry & MOs

Info

ID:

394163

PubChem CID:

135022440

Reduced:

N3S3O4H24C35 (1)

Stoich.:

A3B3C4D24E35 (1)

Weight, g/mol:

647.10072

ΔHf, kcal/mol:

82.82

Dipole, Da:

6.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.629236

Charge, e:

 2

Chem-info

IUPAC name:

2-[[2,4-dihydroxy-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclobuta-1,3-dien-1-yl]-(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclobutane-1,3-dione

Drug info:

PubChemData

Smile

CN\1C2=CC=CC=C2S/C1=C\C3=C(C(=C3[O-])C(=C4C(=O)C(=CC5=[N+](C6=CC=CC=C6S5)C)C4=O)C7=[N+](C8=CC=CC=C8S7)C)O

DOS

IR

Vibrations