3-[[2-[2-(4-acetamidophenyl)-2-oxidanylidene-ethyl]isoquinolin-2-ium-5-yl]carbamoyl]nonadec-5-enoic acid iodide

Systemtic Name: 3-[[2-[2-(4-acetamidophenyl)-2-oxidanylidene-ethyl]isoquinolin-2-ium-5-yl]carbamoyl]nonadec-5-enoic acid iodide Openeye Name: 3-[[2-[2-(4-acetamidophenyl)-2-oxo-ethyl]isoquinolin-2-ium-5-yl]carbamoyl]nonadec-5-enoic acid iodide CAS Name: 3-[[[2-[2-(4-acetamidophenyl)-2-oxoethyl]-5-isoquinolin-2-iumyl]amino]-oxomethyl]-5-nonadecenoic acid iodide IUPAC Name: 3-[[2-[2-(4-acetamidophenyl)-2-oxoethyl]isoquinolin-2-ium-5-yl]carbamoyl]nonadec-5-enoic acid iodide Traditional Name: 3-[[2-[2-(4-acetamidophenyl)-2-keto-ethyl]isoquinolin-2-ium-5-yl]carbamoyl]nonadec-5-enoic acid iodide Formula: C39H52IN3O5 MolecularWeight: 769.75175

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CCC(CC(=O)O)C(=O)NC1=CC=CC2=C1C=C[N+](=C2)CC(=O)C3=CC=C(C=C3)NC(=O)C.[I-]

Isomeric SMILES

CCCCCCCCCCCCCC=CCC(CC(=O)O)C(=O)NC1=CC=CC2=C1C=C[N+](=C2)CC(=O)C3=CC=C(C=C3)NC(=O)C.[I-]

InChI

InChI=1S/C39H51N3O5.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-32(27-38(45)46)39(47)41-36-20-17-19-33-28-42(26-25-35(33)36)29-37(44)31-21-23-34(24-22-31)40-30(2)43;/h15-17,19-26,28,32H,3-14,18,27,29H2,1-2H3,(H2-,40,41,43,44,45,46,47);1H