methyl-[(3S)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]-phenethyl-azanium

Systemtic Name: methyl-[(3S)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]-phenethyl-azanium Openeye Name: methyl-[(3S)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-3-piperidyl]-phenethyl-ammonium CAS Name: methyl-[(3S)-1-[(E)-3-(1-methyl-4-pyrazolyl)-1-oxoprop-2-enyl]-3-piperidinyl]-phenethylammonium IUPAC Name: methyl-[(3S)-1-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]-phenethylazanium Traditional Name: methyl-[(3S)-1-[(E)-3-(1-methylpyrazol-4-yl)acryloyl]-3-piperidyl]-phenethyl-ammonium Formula: C21H29N4O+ MolecularWeight: 353.48116

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=C(C=N1)C=CC(=O)N2CCCC(C2)[NH+](C)CCC3=CC=CC=C3

Isomeric SMILES

CN1C=C(C=N1)/C=C/C(=O)N2CCC[C@@H](C2)[NH+](C)CCC3=CC=CC=C3

InChI

InChI=1S/C21H28N4O/c1-23(14-12-18-7-4-3-5-8-18)20-9-6-13-25(17-20)21(26)11-10-19-15-22-24(2)16-19/h3-5,7-8,10-11,15-16,20H,6,9,12-14,17H2,1-2H3/p+1/b11-10+/t20-/m0/s1