Geometry & MOs

Info

ID:

184362

PubChem CID:

77151235

Reduced:

ClN5O7C43H49 (1)

Stoich.:

AB5C7D43E49 (1)

Weight, g/mol:

804.33357

ΔHf, kcal/mol:

-160.01

Dipole, Da:

4.88

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.973439

Charge, e:

 1

Chem-info

IUPAC name:

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-5-yl)ethyl]amino]methyl]anilino]-4-oxobutyl]-2-phenylphenyl]carbamate

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=CC(=C2)CCC(=O)NC3=C(C=C(C(=C3)OC)CCNCC(C4=CC=C(C5=NC(=O)C=CC45)O)O)Cl)C6=CC=CC=C6)C

DOS

IR

Vibrations