Geometry & MOs

Info

ID:

132358

PubChem CID:

51348191

Reduced:

SO12N13C64H95 (1)

Stoich.:

AB12C13D64E95 (1)

Weight, g/mol:

468.179755

ΔHf, kcal/mol:

-576.49

Dipole, Da:

15.33

IP(EA), eV:

 -8.4(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[(Z)-2-diazonio-1-oxidoethenyl]-3-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]acetate

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCCCN)N

DOS

IR

Vibrations