Geometry & MOs

Info

ID:

13843

PubChem CID:

399347

Reduced:

BrS2N5O6C29H30 (1)

Stoich.:

AB2C5D6E29F30 (1)

Weight, g/mol:

687.08209

ΔHf, kcal/mol:

-172.82

Dipole, Da:

9.62

IP(EA), eV:

 -7.48(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[2-[[4-[(2,6-dimethoxypyrimidin-4-yl)sulfamoyl]phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate;bromide

Drug info:

PubChemData

Smile

COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3SC(=O)CCCC[N+]4=CC=CC=C4)OC.[Br-]

DOS

IR

Vibrations