Geometry & MOs

Info

ID:

161293

PubChem CID:

57391276

Reduced:

SCl2F3N5O7C35H44 (1)

Stoich.:

AB2C3D5E7F35G44 (1)

Weight, g/mol:

861.29166

ΔHf, kcal/mol:

-334.16

Dipole, Da:

67.37

IP(EA), eV:

 -7.1(-2.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)S(=O)(=O)NC4(CCOCC4)C(=O)N5CCN(CC5)CC[N+](C)(C)C)Cl)C.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations