Geometry & MOs

Info

ID:

223928

PubChem CID:

85335790

Reduced:

BrClO3N6C37H46 (1)

Stoich.:

ABC3D6E37F46 (1)

Weight, g/mol:

738.533559

ΔHf, kcal/mol:

-77.95

Dipole, Da:

8.88

IP(EA), eV:

 -8.63(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 2

Chem-info

IUPAC name:

[5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-(4-pyridin-1-ium-1-ylbutanoyloxy)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 4-pyridin-1-ium-1-ylbutanoate

Drug info:

PubChemData

Smile

CCC1=CN(C=N1)CC2CCCN(C2)C(=O)C3CN(CCN3C(=O)OC4CCCCC4)C5C6=C(CCC7=C5N=CC(=C7)Br)C=C(C=C6)Cl

DOS

IR

Vibrations