Geometry & MOs

Info

ID:

48771

PubChem CID:

11528314

Reduced:

ClN2S2O8C24H29 (3)

Stoich.:

AB2C2D8E24F29 (3)

Weight, g/mol:

1425.437494

ΔHf, kcal/mol:

-701.59

Dipole, Da:

25.73

IP(EA), eV:

 -6.59(-2.33)

Spin(Sz, S2):

 None, None

Charge, e:

 3

Chem-info

IUPAC name:

11,23,35-tritert-butyl-38,40,42-trimethoxy-37,39,41-tris[(3-methyl-1H-imidazol-3-ium-2-yl)methoxy]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-octadecaene-5,17,29-trisulfonyl chloride

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC2=C(C(=C1)CC3=CC(=CC(=C3OC)CC4=CC(=CC(=C4OCC5=[N+](C=CN5)C)CC6=CC(=CC(=C6OC)CC7=C(C(=CC(=C7)C(C)(C)C)CC8=C(C(=CC(=C8)S(=O)(=O)Cl)C2)OC)OCC9=[N+](C=CN9)C)S(=O)(=O)Cl)C(C)(C)C)S(=O)(=O)Cl)OCC1=[N+](C=CN1)C.OS(=O)(=O)[O-].OS(=O)(=O)[O-].OS(=O)(=O)[O-]

DOS

IR

Vibrations