Geometry & MOs

Info

ID:

162474

PubChem CID:

57394773

Reduced:

FPSN6O8C45H56 (1)

Stoich.:

ABCD6E8F45G56 (1)

Weight, g/mol:

790.218161

ΔHf, kcal/mol:

-355.96

Dipole, Da:

6.07

IP(EA), eV:

 -8.6(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[1-[4-[[2,4-dichloro-3-[(2,4-dimethylquinolin-8-yl)oxymethyl]phenyl]sulfonylamino]oxane-4-carbonyl]piperidin-4-yl]methyl-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=C(C=C7)F)O

DOS

IR

Vibrations