Geometry & MOs

Info

ID:

180413

PubChem CID:

76629024

Reduced:

S2N6O10H20C21 (2)

Stoich.:

A2B6C10D20E21 (2)

Weight, g/mol:

1220.178485

ΔHf, kcal/mol:

-402.09

Dipole, Da:

6.08

IP(EA), eV:

 -8.63(-1.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tetrasodium;5-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfinatooxyanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-oxidoperoxysulfanylphenyl]ethenyl]benzenesulfonate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NC(CC(=O)O)C(=O)O)NC3=C(C=CC(=C3)SOOO)S(=O)(=O)O)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC(CC(=O)O)C(=O)O)NC6=C(C=CC(=C6)S(=O)(=O)O)SOOO)C

DOS

IR

Vibrations