Geometry & MOs

Info

ID:

84596

PubChem CID:

49868375

Reduced:

ClNO35C59H98 (1)

Stoich.:

ABC35D59E98 (1)

Weight, g/mol:

1443.46511

ΔHf, kcal/mol:

-1563.1

Dipole, Da:

31.21

IP(EA), eV:

 -6.85(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-ethyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane;(1R,3S,5S,6R,8S,10S,11R,13S,15S,16R,18S,20S,21R,23S,25S,26R,28S,30S,31R,33S,35S,36S,37S,38S,39S,40S,41S,42S,43S,44S,45S,46S,47S,48S,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;hydroiodide

Drug info:

PubChemData

Smile

CC1CC[N+](CC(C1)(C)C)(C)CC2=CC=CC=C2.C([C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@H]3[C@@H](O[C@H]([C@H]([C@@H]3O)O)O[C@H]4[C@@H](O[C@H]([C@H]([C@@H]4O)O)O[C@H]5[C@@H](O[C@H]([C@H]([C@@H]5O)O)O[C@H]6[C@@H](O[C@H]([C@H]([C@@H]6O)O)O[C@H]7[C@@H](O[C@H]([C@H]([C@@H]7O)O)O[C@H]8[C@@H](O[C@@H](O2)[C@H]([C@@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O.[Cl-]

DOS

IR

Vibrations