Geometry & MOs

Info

ID:

430042

PubChem CID:

135170099

Reduced:

SO3C36H50 (1)

Stoich.:

AB3C36D50 (1)

Weight, g/mol:

721.342367

ΔHf, kcal/mol:

-68.04

Dipole, Da:

5.11

IP(EA), eV:

 -8.65(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(2Z)-1,3,3-trimethyl-2-[(2Z,4E)-3-[4-[4-(2-methylprop-2-enoylamino)butylcarbamoyl]phenyl]-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid

Drug info:

PubChemData

Smile

CC1CC2CCCC(C1)(C2)C3=C(C4=C(C5C4CC6CC(C=C5C6)C)C(=C3)C7(CC8CCCC(C8)C7)C)S(=O)(=O)O

DOS

IR

Vibrations