4-methylbenzenesulfonic acid; [1-(2-morpholin-4-ylethyl)indol-4-yl]-naphthalen-1-yl-methanone; hydrate

Systemtic Name: 4-methylbenzenesulfonic acid; [1-(2-morpholin-4-ylethyl)indol-4-yl]-naphthalen-1-yl-methanone; hydrate Openeye Name: 4-methylbenzenesulfonic acid; [1-(2-morpholinoethyl)indol-4-yl]-(1-naphthyl)methanone; hydrate CAS Name: 4-methylbenzenesulfonic acid; [1-[2-(4-morpholinyl)ethyl]-4-indolyl]-(1-naphthalenyl)methanone; hydrate IUPAC Name: 4-methylbenzenesulfonic acid; [1-(2-morpholin-4-ylethyl)indol-4-yl]-naphthalen-1-ylmethanone; hydrate Traditional Name: [1-(2-morpholinoethyl)indol-4-yl]-(1-naphthyl)methanone; tosylic acid; hydrate Formula: C32H34N2O6S MolecularWeight: 574.68716

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.C1COCCN1CCN2C=CC3=C(C=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54.O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C1COCCN1CCN2C=CC3=C(C=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54.O

InChI

InChI=1S/C25H24N2O2.C7H8O3S.H2O/c28-25(22-8-3-6-19-5-1-2-7-20(19)22)23-9-4-10-24-21(23)11-12-27(24)14-13-26-15-17-29-18-16-26;1-6-2-4-7(5-3-6)11(8,9)10;/h1-12H,13-18H2;2-5H,1H3,(H,8,9,10);1H2