1-methyl-4-propan-2-yl-benzene; (2S)-pyrrolidine-2-carboxylic acid; ruthenium(1+); tritetrafluoroborate

Systemtic Name: 1-methyl-4-propan-2-yl-benzene; (2S)-pyrrolidine-2-carboxylic acid; ruthenium(1+); tritetrafluoroborate Openeye Name: 1-isopropyl-4-methyl-benzene; (2S)-pyrrolidine-2-carboxylic acid; ruthenium(1+); tritetrafluoroborate CAS Name: 1-methyl-4-propan-2-ylbenzene; (2S)-2-pyrrolidinecarboxylic acid; ruthenium(1+); tritetrafluoroborate IUPAC Name: 1-methyl-4-propan-2-ylbenzene; (2S)-pyrrolidine-2-carboxylic acid; ruthenium(1+); tritetrafluoroborate Traditional Name: p-cymene; (2S)-proline; ruthenium(1+); tritetrafluoroborate Formula: C45H69B3F12N3O6Ru3 MolecularWeight: 1311.669698

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Descriptors Computed from Structure

Canonical SMILES:

[B-](F)(F)(F)F.[B-](F)(F)(F)F.[B-](F)(F)(F)F.CC1=CC=C(C=C1)C(C)C.CC1=CC=C(C=C1)C(C)C.CC1=CC=C(C=C1)C(C)C.C1CC(NC1)C(=O)O.C1CC(NC1)C(=O)O.C1CC(NC1)C(=O)O.[Ru+].[Ru+].[Ru+]

Isomeric SMILES

[B-](F)(F)(F)F.[B-](F)(F)(F)F.[B-](F)(F)(F)F.CC1=CC=C(C=C1)C(C)C.CC1=CC=C(C=C1)C(C)C.CC1=CC=C(C=C1)C(C)C.C1C[C@H](NC1)C(=O)O.C1C[C@H](NC1)C(=O)O.C1C[C@H](NC1)C(=O)O.[Ru+].[Ru+].[Ru+]

InChI

InChI=1S/3C10H14.3C5H9NO2.3BF4.3Ru/c3*1-8(2)10-6-4-9(3)5-7-10;3*7-5(8)4-2-1-3-6-4;3*2-1(3,4)5;;;/h3*4-8H,1-3H3;3*4,6H,1-3H2,(H,7,8);;;;;;/q;;;;;;3*-1;3*+1/t;;;3*4-;;;;;;/m...000....../s1