Geometry & MOs

Info

ID:

47325

PubChem CID:

10531574

Reduced:

SN2O4C35H52 (1)

Stoich.:

AB2C4D35E52 (1)

Weight, g/mol:

561.307695

ΔHf, kcal/mol:

-199.61

Dipole, Da:

5.74

IP(EA), eV:

 -8.86(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

ethyl 2-[[2-(diaminomethylidene)-3,4-dihydro-1H-isoquinolin-2-ium-7-yl]oxy]-2-[4-[(3S)-1-(5,5-dimethyl-3-oxocyclohexen-1-yl)pyrrolidin-3-yl]oxyphenyl]acetate

Drug info:

PubChemData

Smile

CCCCCC1=CC(=C2[C@@H]3C/C(=N/NS(=O)(=O)C4=C(C=C(C=C4C(C)C)C(C)C)C(C)C)/CC[C@H]3C(OC2=C1)(C)C)O

DOS

IR

Vibrations