Geometry & MOs

Info

ID:

446327

PubChem CID:

135274112

Reduced:

S2N4O9C49H56 (1)

Stoich.:

A2B4C9D49E56 (1)

Weight, g/mol:

1209.580232

ΔHf, kcal/mol:

-311.26

Dipole, Da:

15.18

IP(EA), eV:

 -8.17(-1.58)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

6-[3-(3,3-dimethylbutanoylamino)-2,4,6-trimethylanilino]-3-[3-(3,3-dimethylbutanoylamino)-2,4,6-trimethylphenyl]imino-2-(2-ethylhexylsulfamoyl)-7-[2-ethylhexyl(sulfinato)amino]-9-(2-sulfophenyl)xanthene

Drug info:

PubChemData

Smile

CCC(C)CC(=O)NC1=C(C(=C(C=C1C)C)N=C2C=C3C(=C(C4=C(O3)C=C(C=C4)NC5=C(C(=C(C=C5C)C)NC(=O)CC(C)CC)C)C6=CC=CC=C6S(=O)(=O)O)C=C2S(=O)(=O)O)C

DOS

IR

Vibrations