tetradecyl 3-chloranyl-4-(5-ethoxy-3-oxidanylidene-1,2-dihydropyrazol-1-ium-1-yl)benzoate chloride

Systemtic Name: tetradecyl 3-chloranyl-4-(5-ethoxy-3-oxidanylidene-1,2-dihydropyrazol-1-ium-1-yl)benzoate chloride Openeye Name: tetradecyl 3-chloro-4-(5-ethoxy-3-oxo-1,2-dihydropyrazol-1-ium-1-yl)benzoate chloride CAS Name: 3-chloro-4-(5-ethoxy-3-oxo-1,2-dihydropyrazol-1-ium-1-yl)benzoic acid tetradecyl ester chloride IUPAC Name: tetradecyl 3-chloro-4-(5-ethoxy-3-oxo-1,2-dihydropyrazol-1-ium-1-yl)benzoate chloride Traditional Name: 3-chloro-4-(5-ethoxy-3-keto-3-pyrazolin-1-ium-1-yl)benzoic acid myristyl ester chloride Formula: C26H40Cl2N2O4 MolecularWeight: 515.5128

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)[NH+]2C(=CC(=O)N2)OCC)Cl.[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCOC(=O)C1=CC(=C(C=C1)[NH+]2C(=CC(=O)N2)OCC)Cl.[Cl-]

InChI

InChI=1S/C26H39ClN2O4.ClH/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-33-26(31)21-16-17-23(22(27)19-21)29-25(32-4-2)20-24(30)28-29;/h16-17,19-20H,3-15,18H2,1-2H3,(H,28,30);1H