Geometry & MOs

Info

ID:

84106

PubChem CID:

49864195

Reduced:

ClON7H20C21 (1)

Stoich.:

ABC7D20E21 (1)

Weight, g/mol:

1066.51927

ΔHf, kcal/mol:

101.58

Dipole, Da:

6.75

IP(EA), eV:

 -9.64(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-9-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]propanoyloxy]-1-[3-[4-(dimethylamino)pyridin-1-ium-1-yl]prop-1-en-2-yl]-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-[4-(dimethylamino)pyridin-1-ium-1-yl]propanoate;bromide;dichloride

Drug info:

PubChemData

Smile

CC1=NC(=NC=C1C(=O)NN(CC(C)C)C2=NC(=NC=C2Cl)C#N)C3=CC=CC=C3

DOS

IR

Vibrations