(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

Systemtic Name: (3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate Openeye Name: (3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate CAS Name: (E)-2-cyano-3-(4-methoxyphenyl)-2-propenoic acid (3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino) ester IUPAC Name: (3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino) (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate Traditional Name: (E)-2-cyano-3-(4-methoxyphenyl)acrylic acid (3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino) ester Formula: C17H20N3O3+ MolecularWeight: 314.359

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C=C(C#N)C(=O)ONC2=[NH+]CCCCC2

Isomeric SMILES

COC1=CC=C(C=C1)/C=C(\C#N)/C(=O)ONC2=[NH+]CCCCC2

InChI

InChI=1S/C17H19N3O3/c1-22-15-8-6-13(7-9-15)11-14(12-18)17(21)23-20-16-5-3-2-4-10-19-16/h6-9,11H,2-5,10H2,1H3,(H,19,20)/p+1/b14-11+