1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]propan-1-one bromide

Systemtic Name: 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]propan-1-one bromide Openeye Name: 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]propan-1-one bromide CAS Name: 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-pyridin-1-iumyl]-1-propanone bromide IUPAC Name: 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]propan-1-one bromide Traditional Name: 1-(4-methoxyphenyl)-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)pyridin-1-ium-1-yl]propan-1-one bromide Formula: C22H25BrN4O2 MolecularWeight: 457.3635

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CC=C(C=C1)OC)[N+]2=CC=C(C=C2)C3=NN=C4N3CCCCC4.[Br-]

Isomeric SMILES

CC(C(=O)C1=CC=C(C=C1)OC)[N+]2=CC=C(C=C2)C3=NN=C4N3CCCCC4.[Br-]

InChI

InChI=1S/C22H25N4O2.BrH/c1-16(21(27)17-7-9-19(28-2)10-8-17)25-14-11-18(12-15-25)22-24-23-20-6-4-3-5-13-26(20)22;/h7-12,14-16H,3-6,13H2,1-2H3;1H/q+1;/p-1