Geometry & MOs

Info

ID:	13845
PubChem CID:	399349
Reduced:	BrS2O4N5H28C31 (1)
Stoich.:	AB2C4D5E28F31 (1)
Weight, g/mol:	677.07661
ΔH_f, kcal/mol:	-38.52
Dipole, Da:	16.44
IP(EA), eV:	-7.23(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[2-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate;bromide

Drug info:

PubChemData

Smile

C1=CC=[N+](C=C1)CCCCC(=O)SC2=CC=CC=C2C(=O)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC5=CC=CC=C5N=C4.[Br-]

DOS

IR

Vibrations