Geometry & MOs

Info

ID:

402176

PubChem CID:

135054730

Reduced:

SN4O6C23H28 (1)

Stoich.:

AB4C6D23E28 (1)

Weight, g/mol:

489.180781

ΔHf, kcal/mol:

-76.48

Dipole, Da:

13.3

IP(EA), eV:

 -8.66(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

methyl (2S,3S)-2-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoate

Drug info:

PubChemData

Smile

COC(=O)[C@@H](C[N+]12CCN(CC1)CC2)[C@@H](C3=CC=CC=C3)[N-]S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

DOS

IR

Vibrations