sodium 2-[(E)-4-isoquinolin-1-ylcarbonyl-3-methyl-hex-4-enoyl]isoquinolin-1-ide-1-carbonitrile

Systemtic Name: sodium 2-[(E)-4-isoquinolin-1-ylcarbonyl-3-methyl-hex-4-enoyl]isoquinolin-1-ide-1-carbonitrile Openeye Name: sodium 2-[(E)-4-(isoquinoline-1-carbonyl)-3-methyl-hex-4-enoyl]isoquinolin-1-ide-1-carbonitrile CAS Name: sodium 2-[(E)-4-[1-isoquinolinyl(oxo)methyl]-3-methyl-1-oxohex-4-enyl]-1-isoquinolin-1-idecarbonitrile IUPAC Name: sodium 2-[(E)-4-(isoquinoline-1-carbonyl)-3-methylhex-4-enoyl]isoquinolin-1-ide-1-carbonitrile Traditional Name: sodium 2-[(E)-4-(isoquinoline-1-carbonyl)-3-methyl-hex-4-enoyl]isoquinolin-1-ide-1-carbonitrile Formula: C27H22N3NaO2 MolecularWeight: 443.47225

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C(C)CC(=O)N1C=CC2=CC=CC=C2[C-]1C#N)C(=O)C3=NC=CC4=CC=CC=C43.[Na+]

Isomeric SMILES

C/C=C(\C(C)CC(=O)N1C=CC2=CC=CC=C2[C-]1C#N)/C(=O)C3=NC=CC4=CC=CC=C43.[Na+]

InChI

InChI=1S/C27H22N3O2.Na/c1-3-21(27(32)26-23-11-7-5-8-19(23)12-14-29-26)18(2)16-25(31)30-15-13-20-9-4-6-10-22(20)24(30)17-28;/h3-15,18H,16H2,1-2H3;/q-1;+1/b21-3+;