Geometry & MOs

Info

ID:	226661
PubChem CID:	87550985
Reduced:	ClSN2O4C12H26 (1)
Stoich.:	ABC2D4E12F26 (1)
Weight, g/mol:	329.130181
ΔH_f, kcal/mol:	-183.5
Dipole, Da:	4.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.751299
Charge, e:	1

Chem-info

IUPAC name:

3-[[(E)-but-2-enoyl]amino]propyl-dimethyl-(3-sulfopropyl)azanium;hydrochloride

Drug info:

PubChemData

Smile

CC(=C)C(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O.Cl

DOS

IR

Vibrations