Geometry & MOs

Info

ID:

386622

PubChem CID:

134982392

Reduced:

SO4C14H20 (6)

Stoich.:

AB4C14D20 (6)

Weight, g/mol:

1836.541047

ΔHf, kcal/mol:

-706.6

Dipole, Da:

12.58

IP(EA), eV:

 -5.84(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

hexasodium;3-[[5,11,17,23,29,35-hexatert-butyl-38,39,40,41,42-pentakis(3-sulfonatopropoxy)-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-sulfonate

Drug info:

PubChemData

Smile

CCCCC1=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)CCCC)CC7=C(C(=CC(=C7)CCCC)C2)OCCCS(=O)(=O)O)OCCCS(=O)(=O)O)CCCC)CCCC)CCCC)OCCCS(=O)(=O)O

DOS

IR

Vibrations