Geometry & MOs

Info

ID:

11264

PubChem CID:

112659

Reduced:

Cl2N3S4O6C33H45 (1)

Stoich.:

A2B3C4D6E33F45 (1)

Weight, g/mol:

777.156826

ΔHf, kcal/mol:

-222.14

Dipole, Da:

13.69

IP(EA), eV:

 -8.21(-2.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate;N,N-diethylethanamine

Drug info:

PubChemData

Smile

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CCCCS(=O)(=O)[O-].CCN(CC)CC

DOS

IR

Vibrations