3-(1-methylpyrrolidin-2-yl)-1-octadecyl-pyridin-1-ium; octadecane-1-sulfonic acid

Systemtic Name: 3-(1-methylpyrrolidin-2-yl)-1-octadecyl-pyridin-1-ium; octadecane-1-sulfonic acid Openeye Name: 3-(1-methylpyrrolidin-2-yl)-1-octadecyl-pyridin-1-ium; octadecane-1-sulfonic acid CAS Name: 3-(1-methyl-2-pyrrolidinyl)-1-octadecylpyridin-1-ium; 1-octadecanesulfonic acid IUPAC Name: 3-(1-methylpyrrolidin-2-yl)-1-octadecylpyridin-1-ium; octadecane-1-sulfonic acid Traditional Name: 3-(1-methylpyrrolidin-2-yl)-1-stearyl-pyridin-1-ium; octadecane-1-sulfonic acid Formula: C46H89N2O3S+ MolecularWeight: 750.27546

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C2CCCN2C.CCCCCCCCCCCCCCCCCCS(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC[N+]1=CC=CC(=C1)C2CCCN2C.CCCCCCCCCCCCCCCCCCS(=O)(=O)O

InChI

InChI=1S/C28H51N2.C18H38O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-30-25-19-21-27(26-30)28-22-20-23-29(28)2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h19,21,25-26,28H,3-18,20,22-24H2,1-2H3;2-18H2,1H3,(H,19,20,21)/q+1;