1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-yl-phenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone

Systemtic Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-yl-phenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone Openeye Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-isopropyl-5-methyl-phenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-isopropyl-5-methyl-phenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-4-ium-1-yl]ethanone Formula: C28H34N3O4+ MolecularWeight: 476.58726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C(C)C)OCC2=NN(C3=[N+]2CCCCC3)CC(=O)C4=CC5=C(C=C4)OCCO5

Isomeric SMILES

CC1=CC(=C(C=C1)C(C)C)OCC2=NN(C3=[N+]2CCCCC3)CC(=O)C4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C28H34N3O4/c1-19(2)22-10-8-20(3)15-25(22)35-18-27-29-31(28-7-5-4-6-12-30(27)28)17-23(32)21-9-11-24-26(16-21)34-14-13-33-24/h8-11,15-16,19H,4-7,12-14,17-18H2,1-3H3/q+1