4-methylbenzenesulfonic acid; octyl 4-azanyl-5-methyl-hepta-5,6-dienoate

Systemtic Name: 4-methylbenzenesulfonic acid; octyl 4-azanyl-5-methyl-hepta-5,6-dienoate Openeye Name: 4-methylbenzenesulfonic acid; octyl 4-amino-5-methyl-hepta-5,6-dienoate CAS Name: 4-amino-5-methylhepta-5,6-dienoic acid octyl ester; 4-methylbenzenesulfonic acid IUPAC Name: 4-methylbenzenesulfonic acid; octyl 4-amino-5-methylhepta-5,6-dienoate Traditional Name: 4-amino-5-methyl-hepta-5,6-dienoic acid octyl ester; tosylic acid Formula: C23H37NO5S MolecularWeight: 439.60858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)CCC(C(=C=C)C)N.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCOC(=O)CCC(C(=C=C)C)N.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C16H29NO2.C7H8O3S/c1-4-6-7-8-9-10-13-19-16(18)12-11-15(17)14(3)5-2;1-6-2-4-7(5-3-6)11(8,9)10/h15H,2,4,6-13,17H2,1,3H3;2-5H,1H3,(H,8,9,10)