3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]-1H-indole-7-carboxylate dihydrate

Systemtic Name: 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]-1H-indole-7-carboxylate dihydrate Openeye Name: 3-[[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]methyl]-1H-indole-7-carboxylate dihydrate CAS Name: 3-[[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]methyl]-1H-indole-7-carboxylate dihydrate IUPAC Name: 3-[[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methyl]-1H-indole-7-carboxylate dihydrate Traditional Name: 3-[[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]methyl]-1H-indole-7-carboxylate dihydrate Formula: C23H29N3O4 MolecularWeight: 411.49406

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC=CC2=CC=CC=C2)CC3=CNC4=C3C=CC=C4C(=O)[O-].O.O

Isomeric SMILES

C1CN(CC[NH+]1C/C=C/C2=CC=CC=C2)CC3=CNC4=C3C=CC=C4C(=O)[O-].O.O

InChI

InChI=1S/C23H25N3O2.2H2O/c27-23(28)21-10-4-9-20-19(16-24-22(20)21)17-26-14-12-25(13-15-26)11-5-8-18-6-2-1-3-7-18;;/h1-10,16,24H,11-15,17H2,(H,27,28);2*1H2/b8-5+;;