dodecyl 2-[1-(3-iodanylprop-2-ynyl)-2,3-dihydropyrrol-1-ium-1-yl]ethanoate; 4-methylbenzenesulfonate

Systemtic Name: dodecyl 2-[1-(3-iodanylprop-2-ynyl)-2,3-dihydropyrrol-1-ium-1-yl]ethanoate; 4-methylbenzenesulfonate Openeye Name: dodecyl 2-[1-(3-iodoprop-2-ynyl)-2,3-dihydropyrrol-1-ium-1-yl]acetate; 4-methylbenzenesulfonate CAS Name: 2-[1-(3-iodoprop-2-ynyl)-2,3-dihydropyrrol-1-ium-1-yl]acetic acid dodecyl ester; 4-methylbenzenesulfonate IUPAC Name: dodecyl 2-[1-(3-iodoprop-2-ynyl)-2,3-dihydropyrrol-1-ium-1-yl]acetate; 4-methylbenzenesulfonate Traditional Name: 2-[1-(3-iodoprop-2-ynyl)-2-pyrrolin-1-ium-1-yl]acetic acid lauryl ester tosylate Formula: C28H42INO5S MolecularWeight: 631.60625

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCOC(=O)C[N+]1(CCC=C1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCOC(=O)C[N+]1(CCC=C1)CC#CI.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C21H35INO2.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-13-19-25-21(24)20-23(18-14-15-22)16-11-12-17-23;1-6-2-4-7(5-3-6)11(8,9)10/h11,16H,2-10,12-13,17-20H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1