2-pyren-1-ylethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate

Systemtic Name: 2-pyren-1-ylethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate Openeye Name: 2-pyren-1-ylethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate CAS Name: 4,4-dimethyl-1-piperazin-4-iumcarboxylic acid 2-(1-pyrenyl)ethyl ester IUPAC Name: 2-pyren-1-ylethyl 4,4-dimethylpiperazin-4-ium-1-carboxylate Traditional Name: 4,4-dimethylpiperazin-4-ium-1-carboxylic acid 2-pyren-1-ylethyl ester Formula: C25H27N2O2+ MolecularWeight: 387.49408

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCN(CC1)C(=O)OCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C

Isomeric SMILES

C[N+]1(CCN(CC1)C(=O)OCCC2=C3C=CC4=CC=CC5=C4C3=C(C=C5)C=C2)C

InChI

InChI=1S/C25H27N2O2/c1-27(2)15-13-26(14-16-27)25(28)29-17-12-18-6-7-21-9-8-19-4-3-5-20-10-11-22(18)24(21)23(19)20/h3-11H,12-17H2,1-2H3/q+1