Geometry & MOs

Info

ID:

309529

PubChem CID:

126547069

Reduced:

NOC20H39 (1)

Stoich.:

ABC20D39 (1)

Weight, g/mol:

870.319104

ΔHf, kcal/mol:

-98.56

Dipole, Da:

1.87

IP(EA), eV:

 -8.98(1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

(4-methoxyphenyl)methyl (Z)-3-[[1-[2-[5-chloro-6,7-bis[(4-methoxyphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]pyrrolidin-1-ium-1-yl]methyl]-2-(2-oxoazetidin-1-yl)-4-sulfanylbut-2-enoate

Drug info:

PubChemData

Smile

CC1(CCC(=CCC(C1)(C)C)COC(C)(C)CC(C)(C)N)C

DOS

IR

Vibrations