Geometry & MOs

Info

ID:

386623

PubChem CID:

134982395

Reduced:

NaSO4C14H19 (6)

Stoich.:

ABC4D14E19 (6)

Weight, g/mol:

1704.649382

ΔHf, kcal/mol:

-1145.39

Dipole, Da:

15.23

IP(EA), eV:

 -4.7(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-sulfopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]propane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OCCCS(=O)(=O)[O-])CC4=CC(=CC(=C4OCCCS(=O)(=O)[O-])CC5=CC(=CC(=C5OCCCS(=O)(=O)[O-])CC6=C(C(=CC(=C6)C(C)(C)C)CC7=C(C(=CC(=C7)C(C)(C)C)C2)OCCCS(=O)(=O)[O-])OCCCS(=O)(=O)[O-])C(C)(C)C)C(C)(C)C)C(C)(C)C)OCCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

DOS

IR

Vibrations