Geometry & MOs

Info

ID:

164806

PubChem CID:

74456638

Reduced:

ClN2S2O5C21H24 (1)

Stoich.:

AB2C2D5E21F24 (1)

Weight, g/mol:

439.229348

ΔHf, kcal/mol:

-142.61

Dipole, Da:

6.91

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.078164

Charge, e:

 2

Chem-info

IUPAC name:

[3-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propoxy]phenyl]methyl-methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC(C(=O)NCC1CCCCC1)OC(=C2C=CC=CC2=NS(=O)(=O)C3=CC=C(S3)Cl)[O-]

DOS

IR

Vibrations