Geometry & MOs

Info

ID:

179807

PubChem CID:

76534349

Reduced:

FN5O7C42H47 (1)

Stoich.:

AB5C7D42E47 (1)

Weight, g/mol:

768.316402

ΔHf, kcal/mol:

-193.02

Dipole, Da:

15.09

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.922864

Charge, e:

 1

Chem-info

IUPAC name:

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[2-chloro-4-[[2-hydroxy-2-(8-hydroxy-2-oxo-4aH-quinolin-5-yl)ethyl]amino]-5-methoxy-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C(=CC(=C1NCC(C2=CC=C(C3=NC(=O)C=CC23)O)O)OC)NC(=O)CCC4=CC(=C(C=C4)C5=CC=CC=C5)NC(=O)OC6CC[N+](CC6)(C)C)F

DOS

IR

Vibrations