3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)indoline CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 3-methyl-3-phenyl-1-[3-(1-piperidin-1-iumyl)propyl]-2H-indole IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)-2H-indole Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 3-methyl-3-phenyl-1-(3-piperidin-1-ium-1-ylpropyl)indoline Formula: C27H34N2O4 MolecularWeight: 450.56986

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CN(C2=CC=CC=C21)CCC[NH+]3CCCCC3)C4=CC=CC=C4.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CC1(CN(C2=CC=CC=C21)CCC[NH+]3CCCCC3)C4=CC=CC=C4.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C23H30N2.C4H4O4/c1-23(20-11-4-2-5-12-20)19-25(22-14-7-6-13-21(22)23)18-10-17-24-15-8-3-9-16-24;5-3(6)1-2-4(7)8/h2,4-7,11-14H,3,8-10,15-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-