Geometry & MOs

Info

ID:	314533
PubChem CID:	126622069
Reduced:	BrSN2O4C27H32 (1)
Stoich.:	ABC2D4E27F32 (1)
Weight, g/mol:	481.216104
ΔH_f, kcal/mol:	-58.87
Dipole, Da:	10.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771869
Charge, e:	1

Chem-info

IUPAC name:

3-(4-benzoylphenoxy)propyl-dimethyl-[3-(N-sulfinoanilino)propyl]azanium

Drug info:

PubChemData

Smile

C[N+](C)(CCCN(C1=CC=CC=C1)S(=O)[O-])CCCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3.[Br-]

DOS

IR

Vibrations