2-methyl-2-[4-[(4-octylphenyl)methylamino]but-2-ynyl]propanedioic acid hydrochloride

Systemtic Name: 2-methyl-2-[4-[(4-octylphenyl)methylamino]but-2-ynyl]propanedioic acid hydrochloride Openeye Name: 2-methyl-2-[4-[(4-octylphenyl)methylamino]but-2-ynyl]propanedioic acid hydrochloride CAS Name: 2-methyl-2-[4-[(4-octylphenyl)methylamino]but-2-ynyl]propanedioic acid hydrochloride IUPAC Name: 2-methyl-2-[4-[(4-octylphenyl)methylamino]but-2-ynyl]propanedioic acid hydrochloride Traditional Name: 2-methyl-2-[4-[(4-octylbenzyl)amino]but-2-ynyl]malonic acid hydrochloride Formula: C23H34ClNO4 MolecularWeight: 423.97336

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC1=CC=C(C=C1)CNCC#CCC(C)(C(=O)O)C(=O)O.Cl

Isomeric SMILES

CCCCCCCCC1=CC=C(C=C1)CNCC#CCC(C)(C(=O)O)C(=O)O.Cl

InChI

InChI=1S/C23H33NO4.ClH/c1-3-4-5-6-7-8-11-19-12-14-20(15-13-19)18-24-17-10-9-16-23(2,21(25)26)22(27)28;/h12-15,24H,3-8,11,16-18H2,1-2H3,(H,25,26)(H,27,28);1H