[(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxidanylidene-propan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)prop-2-enoate

Systemtic Name: [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxidanylidene-propan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)prop-2-enoate Openeye Name: [(1R)-2-(4-ethylpiperazin-4-ium-1-yl)-1-methyl-2-oxo-ethyl] (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)prop-2-enoate CAS Name: (E)-2-cyano-3-(2,5-dimethyl-1-propyl-3-pyrrolyl)-2-propenoic acid [(2R)-1-(4-ethyl-1-piperazin-4-iumyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate Traditional Name: (E)-2-cyano-3-(2,5-dimethyl-1-propyl-pyrrol-3-yl)acrylic acid [(1R)-2-(4-ethylpiperazin-4-ium-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C22H33N4O3+ MolecularWeight: 401.52242

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=CC(=C1C)C=C(C#N)C(=O)OC(C)C(=O)N2CC[NH+](CC2)CC)C

Isomeric SMILES

CCCN1C(=CC(=C1C)/C=C(\C#N)/C(=O)O[C@H](C)C(=O)N2CC[NH+](CC2)CC)C

InChI

InChI=1S/C22H32N4O3/c1-6-8-26-16(3)13-19(17(26)4)14-20(15-23)22(28)29-18(5)21(27)25-11-9-24(7-2)10-12-25/h13-14,18H,6-12H2,1-5H3/p+1/b20-14+/t18-/m1/s1