Geometry & MOs

Info

ID:

178145

PubChem CID:

76285432

Reduced:

S3N8O14C29H38 (1)

Stoich.:

A3B8C14D29E38 (1)

Weight, g/mol:

689.33123

ΔHf, kcal/mol:

-465.6

Dipole, Da:

13.87

IP(EA), eV:

 -9.09(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(dimethylamino)propoxy]-8-methylquinolin-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

Drug info:

PubChemData

Smile

CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3.C1C[C@H](CNC1)C(=O)NNC(=O)C2CCC3CN2C(=O)N3OS(=O)(=O)O

DOS

IR

Vibrations