Geometry & MOs

Info

ID:	430477
PubChem CID:	135170541
Reduced:	NO3C13H21 (1)
Stoich.:	AB3C13D21 (1)
Weight, g/mol:	704.282804
ΔH_f, kcal/mol:	-145.22
Dipole, Da:	5.24
IP(EA), eV:	-9.64(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

3-[(2Z)-2-[(2Z,4E)-3-[4-(aminomethyl)phenyl]-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC(C)C1=CC(=O)N(C1OC(=O)C(C)(C)C)C

DOS

IR

Vibrations