1-hexadecylpyridin-1-ium-3-sulfonic acid; pyridine-3-sulfonic acid

Systemtic Name: 1-hexadecylpyridin-1-ium-3-sulfonic acid; pyridine-3-sulfonic acid Openeye Name: 1-hexadecylpyridin-1-ium-3-sulfonic acid; pyridine-3-sulfonic acid CAS Name: 1-hexadecyl-3-pyridin-1-iumsulfonic acid; 3-pyridinesulfonic acid IUPAC Name: 1-hexadecylpyridin-1-ium-3-sulfonic acid; pyridine-3-sulfonic acid Traditional Name: 1-cetylpyridin-1-ium-3-sulfonic acid; pyridine-3-sulfonic acid Formula: C26H43N2O6S2+ MolecularWeight: 543.75942

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)S(=O)(=O)O.C1=CC(=CN=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)S(=O)(=O)O.C1=CC(=CN=C1)S(=O)(=O)O

InChI

InChI=1S/C21H37NO3S.C5H5NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-21(20-22)26(23,24)25;7-10(8,9)5-2-1-3-6-4-5/h16-17,19-20H,2-15,18H2,1H3;1-4H,(H,7,8,9)/p+1