Geometry & MOs

Info

ID:

160585

PubChem CID:

57389134

Reduced:

N6O6C40H45 (1)

Stoich.:

A6B6C40D45 (1)

Weight, g/mol:

710.30123

ΔHf, kcal/mol:

-152.02

Dipole, Da:

14.28

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.779088

Charge, e:

 1

Chem-info

IUPAC name:

(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[[5-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]thiophen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate

Drug info:

PubChemData

Smile

CCNCC1=CN=C(C=C1)NC(=O)CCC2=CC(=C(C=C2)C3=CC=CC=C3)NC(=O)C4CC[N+]([C@](C4)(O)OC5=C6C=CC(=O)NC6=C(C=C5)O)(C)C

DOS

IR

Vibrations