3-(3-ethyl-1-methyl-azepan-3-yl)phenol; 4-methylbenzenesulfonic acid

Systemtic Name: 3-(3-ethyl-1-methyl-azepan-3-yl)phenol; 4-methylbenzenesulfonic acid Openeye Name: 3-(3-ethyl-1-methyl-azepan-3-yl)phenol; 4-methylbenzenesulfonic acid CAS Name: 3-(3-ethyl-1-methyl-3-azepanyl)phenol; 4-methylbenzenesulfonic acid IUPAC Name: 3-(3-ethyl-1-methylazepan-3-yl)phenol; 4-methylbenzenesulfonic acid Traditional Name: 3-(3-ethyl-1-methyl-azepan-3-yl)phenol; tosylic acid Formula: C22H31NO4S MolecularWeight: 405.55084

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)O.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C15H23NO.C7H8O3S/c1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,11,17H,3-5,9-10,12H2,1-2H3;2-5H,1H3,(H,8,9,10)