3-[3-(2,2-dimethylpropyl)-1-pentyl-pyrrolidin-3-yl]phenol; 2-oxidanylpropane-1,2,3-tricarboxylate; hydrate

Systemtic Name: 3-[3-(2,2-dimethylpropyl)-1-pentyl-pyrrolidin-3-yl]phenol; 2-oxidanylpropane-1,2,3-tricarboxylate; hydrate Openeye Name: 3-[3-(2,2-dimethylpropyl)-1-pentyl-pyrrolidin-3-yl]phenol citrate hydrate CAS Name: 3-[3-(2,2-dimethylpropyl)-1-pentyl-3-pyrrolidinyl]phenol; 2-hydroxypropane-1,2,3-tricarboxylate; hydrate IUPAC Name: 3-[3-(2,2-dimethylpropyl)-1-pentylpyrrolidin-3-yl]phenol; 2-hydroxypropane-1,2,3-tricarboxylate; hydrate Traditional Name: 3-(1-amyl-3-neopentyl-pyrrolidin-3-yl)phenol citrate hydrate Formula: C26H40NO9-3 MolecularWeight: 510.5971

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1CCC(C1)(CC(C)(C)C)C2=CC(=CC=C2)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O

Isomeric SMILES

CCCCCN1CCC(C1)(CC(C)(C)C)C2=CC(=CC=C2)O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O

InChI

InChI=1S/C20H33NO.C6H8O7.H2O/c1-5-6-7-12-21-13-11-20(16-21,15-19(2,3)4)17-9-8-10-18(22)14-17;7-3(8)1-6(13,5(11)12)2-4(9)10;/h8-10,14,22H,5-7,11-13,15-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);1H2/p-3