Geometry & MOs

Info

ID:

161917

PubChem CID:

57393054

Reduced:

FPSN6O8C45H56 (1)

Stoich.:

ABCD6E8F45G56 (1)

Weight, g/mol:

819.24471

ΔHf, kcal/mol:

-357.33

Dipole, Da:

7.16

IP(EA), eV:

 -8.61(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperazin-1-yl]propyl-trimethylazanium;2,2,2-trifluoroacetate

Drug info:

PubChemData

Smile

CC(C)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC5CCCC5)C(=O)N[C@@]6(C[C@H]6C=C)P(=O)(CC7=CC(=CC=C7)F)O

DOS

IR

Vibrations