Geometry & MOs

Info

ID:	53511
PubChem CID:	14716409
Reduced:	S6N9O19H37C49 (1)
Stoich.:	A6B9C19D37E49 (1)
Weight, g/mol:	245.059603
ΔH_f, kcal/mol:	-329.42
Dipole, Da:	6.65
IP(EA), eV:	-8.96(-1.97)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[1-(methylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonic acid

Drug info:

Smile

CN(C)S(=O)(=O)C1=CC2=C(C(=CC(=C2C=C1)S(=O)(=O)OC3=C(C(=C(C=C3)C(=O)C4=CC=CC=C4)OS(=O)(=O)C5=C6C=CC(=CC6=C(C(=C5)[N+]#N)[O-])S(=O)(=O)N(C)C)OS(=O)(=O)C7=C8C=CC(=CC8=C(C(=C7)[N+]#N)[O-])S(=O)(=O)N(C)C)[N+]#N)[O-]

DOS

IR

Vibrations