tert-butyl 4-[2,6-bis(hydroxymethyl)pyridin-4-yl]piperazine-1-carboxylate; 4-methylbenzenesulfonic acid

Systemtic Name: tert-butyl 4-[2,6-bis(hydroxymethyl)pyridin-4-yl]piperazine-1-carboxylate; 4-methylbenzenesulfonic acid Openeye Name: tert-butyl 4-[2,6-bis(hydroxymethyl)-4-pyridyl]piperazine-1-carboxylate; 4-methylbenzenesulfonic acid CAS Name: 4-[2,6-bis(hydroxymethyl)-4-pyridinyl]-1-piperazinecarboxylic acid tert-butyl ester; 4-methylbenzenesulfonic acid IUPAC Name: tert-butyl 4-[2,6-bis(hydroxymethyl)pyridin-4-yl]piperazine-1-carboxylate; 4-methylbenzenesulfonic acid Traditional Name: 4-(2,6-dimethylol-4-pyridyl)piperazine-1-carboxylic acid tert-butyl ester; tosylic acid Formula: C30H41N3O10S2 MolecularWeight: 667.79064

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=NC(=C2)CO)CO

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C)OC(=O)N1CCN(CC1)C2=CC(=NC(=C2)CO)CO

InChI

InChI=1S/C16H25N3O4.2C7H8O3S/c1-16(2,3)23-15(22)19-6-4-18(5-7-19)14-8-12(10-20)17-13(9-14)11-21;2*1-6-2-4-7(5-3-6)11(8,9)10/h8-9,20-21H,4-7,10-11H2,1-3H3;2*2-5H,1H3,(H,8,9,10)