6-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]oxyhexyl 4-methylbenzenesulfonate

Systemtic Name: 6-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloranyl-quinazolin-2-yl]oxyhexyl 4-methylbenzenesulfonate Openeye Name: 6-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-quinazolin-2-yl]oxyhexyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 6-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloro-2-quinazolinyl]oxy]hexyl ester IUPAC Name: 6-[4-(1,3-benzodioxol-5-ylmethylamino)-6-chloroquinazolin-2-yl]oxyhexyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 6-[6-chloro-4-(piperonylamino)quinazolin-2-yl]oxyhexyl ester Formula: C29H30ClN3O6S MolecularWeight: 584.083

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCOC2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCOC2=NC3=C(C=C(C=C3)Cl)C(=N2)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C29H30ClN3O6S/c1-20-6-10-23(11-7-20)40(34,35)39-15-5-3-2-4-14-36-29-32-25-12-9-22(30)17-24(25)28(33-29)31-18-21-8-13-26-27(16-21)38-19-37-26/h6-13,16-17H,2-5,14-15,18-19H2,1H3,(H,31,32,33)