Geometry & MOs

Info

ID:

184361

PubChem CID:

77151234

Reduced:

FN5O6C41H53 (1)

Stoich.:

AB5C6D41E53 (1)

Weight, g/mol:

782.332052

ΔHf, kcal/mol:

-269.92

Dipole, Da:

7.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.763975

Charge, e:

 1

Chem-info

IUPAC name:

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[2-[[2-hydroxy-2-(8-hydroxy-2-oxo-4aH-quinolin-5-yl)ethyl]amino]ethyl]-5-methoxyanilino]-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

DOS

IR

Vibrations