Geometry & MOs

Info

ID:

175027

PubChem CID:

75847403

Reduced:

S2O3N6H17C21 (1)

Stoich.:

A2B3C6D17E21 (1)

Weight, g/mol:

413.143607

ΔHf, kcal/mol:

54.14

Dipole, Da:

7.83

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763489

Charge, e:

 1

Chem-info

IUPAC name:

6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-methyl-2H-[1,3]thiazolo[3,2-a]pyrimidin-4-ium-7-one

Drug info:

PubChemData

Smile

CCC1=NN2C(=O)C=C(N=C2S1)COC3=CC=C(C=C3)C=C4C(=N)[N+]5=CCSC5=NC4=O

DOS

IR

Vibrations