Geometry & MOs

Info

ID:

128732

PubChem CID:

51055859

Reduced:

N4O12C21H21 (2)

Stoich.:

A4B12C21D21 (2)

Weight, g/mol:

197.045486

ΔHf, kcal/mol:

-466.73

Dipole, Da:

3.12

IP(EA), eV:

 -10.7(-2.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2S,3R,4R,5R)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]azanium;chloride

Drug info:

PubChemData

Smile

CC1(OC[C@H](O1)[C@@H]2[C@@H]([C@@H]3[C@H](O2)OC(O3)(C)C)N(C[C@@H]([C@@H]4[C@@H]([C@@H]5[C@H](O4)OC(O5)(C)C)NC(=O)C6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C7=CC(=CC(=C7)[N+](=O)[O-])[N+](=O)[O-])C(=O)C8=CC(=CC(=C8)[N+](=O)[O-])[N+](=O)[O-])C

DOS

IR

Vibrations