Geometry & MOs

Info

ID:

215191

PubChem CID:

85084341

Reduced:

FPN5O7C39H47 (1)

Stoich.:

ABC5D7E39F47 (1)

Weight, g/mol:

748.251796

ΔHf, kcal/mol:

-268.67

Dipole, Da:

4.48

IP(EA), eV:

 -8.98(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[(2-ethyl-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizin-5-ium-3-ylidene)methyl-methylamino]-1,2-diphenylethyl]-2,2,2-trifluoro-N-methylacetamide;trifluoromethanesulfonate

Drug info:

PubChemData

Smile

CC(C)N(C(C)C)P(OCCC#N)OC1CC(OC1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=C(C(=NC5=O)N)F

DOS

IR

Vibrations