Geometry & MOs

Info

ID:

1926

PubChem CID:

5361

Reduced:

N6S6O23H40C51 (1)

Stoich.:

A6B6C23D40E51 (1)

Weight, g/mol:

1296.046909

ΔHf, kcal/mol:

-754.78

Dipole, Da:

7.83

IP(EA), eV:

 -9.47(-2.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC(=CC=C4)NC(=O)NC5=CC=CC(=C5)C(=O)NC6=C(C=CC(=C6)C(=O)NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C

DOS

IR

Vibrations