Geometry & MOs

Info

ID:

184360

PubChem CID:

77151233

Reduced:

F4N5O8C43H53 (1)

Stoich.:

A4B5C8D43E53 (1)

Weight, g/mol:

730.397988

ΔHf, kcal/mol:

-530.39

Dipole, Da:

10.91

IP(EA), eV:

 -9.47(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[3-fluoro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-3-oxopropyl]-2-phenylphenyl]carbamate

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=CC(=C2)CCC(=O)NC3=CC(=C(C=C3)CNCC(C4CCC(C5C4CCC(=O)N5)O)O)F)C6=CC=CC=C6)C.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations