2-oxidanylpropane-1,2,3-tricarboxylic acid; S-(2-pyrrolidin-1-ylpropyl) 4-methyl-2-phenyl-pentanethioate

Systemtic Name: 2-oxidanylpropane-1,2,3-tricarboxylic acid; S-(2-pyrrolidin-1-ylpropyl) 4-methyl-2-phenyl-pentanethioate Openeye Name: citric acid; S-(2-pyrrolidin-1-ylpropyl) 4-methyl-2-phenyl-pentanethioate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 4-methyl-2-phenylpentanethioic acid S-[2-(1-pyrrolidinyl)propyl] ester IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; S-(2-pyrrolidin-1-ylpropyl) 4-methyl-2-phenylpentanethioate Traditional Name: citric acid; 4-methyl-2-phenyl-pentanethioic acid S-(2-pyrrolidinopropyl) ester Formula: C25H37NO8S MolecularWeight: 511.62818

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C1=CC=CC=C1)C(=O)SCC(C)N2CCCC2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CC(C)CC(C1=CC=CC=C1)C(=O)SCC(C)N2CCCC2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C19H29NOS.C6H8O7/c1-15(2)13-18(17-9-5-4-6-10-17)19(21)22-14-16(3)20-11-7-8-12-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)