Geometry & MOs

Info

ID:

446329

PubChem CID:

135274130

Reduced:

S2N5O8C50H58 (1)

Stoich.:

A2B5C8D50E58 (1)

Weight, g/mol:

1013.361131

ΔHf, kcal/mol:

-244.52

Dipole, Da:

9.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.061899

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-(methylsulfamoyl)-7-[methyl(sulfinato)amino]-9-(2-sulfophenyl)xanthene

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1NC2=CC3=C(C=C2)C(=C4C=C(C(=NC5=C(C=C(C(=C5C)NC(=O)CC(C)(C)C)C)C)C=C4O3)N(C)S(=O)[O-])C6=CC=CC=C6S(=O)(=O)O)C)NC(=O)CC(C)(C)C)C

DOS

IR

Vibrations