Geometry & MOs

Info

ID:

50787

PubChem CID:

12013375

Reduced:

NSO3C12H28 (1)

Stoich.:

ABC3D12E28 (1)

Weight, g/mol:

279.186815

ΔHf, kcal/mol:

-141.25

Dipole, Da:

3.52

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.751190

Charge, e:

 0

Chem-info

IUPAC name:

4-[heptyl(dimethyl)azaniumyl]butane-1-sulfonate

Drug info:

PubChemData

Smile

CCCCCC[N+](C)(C)CCCCS(=O)(=O)O

DOS

IR

Vibrations