Geometry & MOs

Info

ID:

11649

PubChem CID:

118541

Reduced:

SN2O6H32C34 (1)

Stoich.:

AB2C6D32E34 (1)

Weight, g/mol:

596.198108

ΔHf, kcal/mol:

-89.92

Dipole, Da:

14.74

IP(EA), eV:

 -8.98(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-methyl-2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole;methyl sulfate

Drug info:

PubChemData

Smile

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)C)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)C.COS(=O)(=O)[O-]

DOS

IR

Vibrations