Geometry & MOs

Info

ID:

214666

PubChem CID:

85083372

Reduced:

ClN2O4C33H48 (1)

Stoich.:

AB2C4D33E48 (1)

Weight, g/mol:

571.21586

ΔHf, kcal/mol:

-184.43

Dipole, Da:

7.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.056148

Charge, e:

 0

Chem-info

IUPAC name:

triethyl-[(3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxycarbonyloxymethyl]azanium;iodide

Drug info:

PubChemData

Smile

CC(CCC(=O)N[N+](=CC1=CC=CC=C1)C(=CCl)O)C2CCC3C2(C(CC4C3CCC5C4(CCC(C5)O)C)O)C

DOS

IR

Vibrations