Geometry & MOs

Info

ID:

14267

PubChem CID:

407404

Reduced:

N2S2O7C37H37 (1)

Stoich.:

A2B2C7D37E37 (1)

Weight, g/mol:

685.204219

ΔHf, kcal/mol:

-167.91

Dipole, Da:

6.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.279264

Charge, e:

 1

Chem-info

IUPAC name:

benzyl-[4-[[4-[benzyl(ethyl)amino]phenyl]-(5-hydroxy-2,4-disulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium

Drug info:

PubChemData

Smile

CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC=CC=C4)C=C3)C5=CC(=C(C=C5S(=O)(=O)O)S(=O)(=O)O)O

DOS

IR

Vibrations