Geometry & MOs

Info

ID:

132900

PubChem CID:

51443496

Reduced:

NO2C13H18 (2)

Stoich.:

AB2C13D18 (2)

Weight, g/mol:

542.432168

ΔHf, kcal/mol:

-137.14

Dipole, Da:

7.94

IP(EA), eV:

 -8.24(0.48)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-tert-butyl-7-[3-[(3R)-3-methylpiperidin-1-ium-1-yl]propylamino]-2,3,4,4a,5a,6,7,7a,8a,9,10,11,12,12a,13a,13b,14,14a-octadecahydro-1H-naphtho[3,2-a]phenoxazine-8,13-dione

Drug info:

PubChemData

Smile

C[C@]12CCC[C@@]3([C@H]1C[C@H]4[C@@H](C2)OC(=O)[C@@H]4CN5CCN(CC5)C6=CC(=CC=C6)OC)CO3

DOS

IR

Vibrations