6-[4-(6-bromanyl-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enyl-hexan-1-amine; (E)-but-2-enedioic acid

Systemtic Name: 6-[4-(6-bromanyl-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enyl-hexan-1-amine; (E)-but-2-enedioic acid Openeye Name: N-allyl-6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-hexan-1-amine; fumaric acid CAS Name: 6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enyl-1-hexanamine; (E)-2-butenedioic acid IUPAC Name: 6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enylhexan-1-amine; (E)-but-2-enedioic acid Traditional Name: allyl-[6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]hexyl]-methyl-amine; fumaric acid Formula: C27H31BrN2O5S MolecularWeight: 575.51444

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN(CCCCCCOC1=CC=C(C=C1)C2=NSC3=C2C=CC(=C3)Br)CC=C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN(CCCCCCOC1=CC=C(C=C1)C2=NSC3=C2C=CC(=C3)Br)CC=C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C23H27BrN2OS.C4H4O4/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23;5-3(6)1-2-4(7)8/h3,8-13,17H,1,4-7,14-16H2,2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+