Geometry & MOs

Info

ID:

338584

PubChem CID:

127259595

Reduced:

BrN2O3C19H23 (2)

Stoich.:

AB2C3D19E23 (2)

Weight, g/mol:

458.126006

ΔHf, kcal/mol:

-137.07

Dipole, Da:

5.5

IP(EA), eV:

 -9.13(-1.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

azanium;(4E)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfonatophenyl)pyrazole-3-carboxylate;hydron

Drug info:

PubChemData

Smile

CN(CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br)CN.CN(CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br)CN.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations