3-[1-methyl-3-(2-methylpropyl)pyrrolidin-3-yl]phenol; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: 3-[1-methyl-3-(2-methylpropyl)pyrrolidin-3-yl]phenol; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; 3-(3-isobutyl-1-methyl-pyrrolidin-3-yl)phenol CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 3-[1-methyl-3-(2-methylpropyl)-3-pyrrolidinyl]phenol IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 3-[1-methyl-3-(2-methylpropyl)pyrrolidin-3-yl]phenol Traditional Name: citric acid; 3-(3-isobutyl-1-methyl-pyrrolidin-3-yl)phenol Formula: C21H31NO8 MolecularWeight: 425.47274

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1(CCN(C1)C)C2=CC(=CC=C2)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CC(C)CC1(CCN(C1)C)C2=CC(=CC=C2)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C15H23NO.C6H8O7/c1-12(2)10-15(7-8-16(3)11-15)13-5-4-6-14(17)9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-6,9,12,17H,7-8,10-11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)