4-[[(prop-2-enylamino)-pyrrolidin-1-ium-1-ylidene-methyl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[(prop-2-enylamino)-pyrrolidin-1-ium-1-ylidene-methyl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[(allylamino)-pyrrolidin-1-ium-1-ylidene-methyl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[(prop-2-enylamino)-(1-pyrrolidin-1-iumylidene)methyl]thio]methyl]benzoic acid IUPAC Name: 4-[[(prop-2-enylamino)-pyrrolidin-1-ium-1-ylidenemethyl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[(allylamino)-pyrrolidin-1-ium-1-ylidene-methyl]thio]methyl]benzoic acid Formula: C16H21N2O2S+ MolecularWeight: 305.41514

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C=CCNC(=[N+]1CCCC1)SCC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

C=CCNC(=[N+]1CCCC1)SCC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C16H20N2O2S/c1-2-9-17-16(18-10-3-4-11-18)21-12-13-5-7-14(8-6-13)15(19)20/h2,5-8H,1,3-4,9-12H2,(H,19,20)/p+1