methyl (3R)-4-(cyclohexylamino)-4-oxidanylidene-3-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]butanoate

Systemtic Name: methyl (3R)-4-(cyclohexylamino)-4-oxidanylidene-3-[4-(phenylmethyl)piperazine-1,4-diium-1-yl]butanoate Openeye Name: methyl (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-4-(cyclohexylamino)-4-oxo-butanoate CAS Name: (3R)-4-(cyclohexylamino)-4-oxo-3-[4-(phenylmethyl)-1-piperazine-1,4-diiumyl]butanoic acid methyl ester IUPAC Name: methyl (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-4-(cyclohexylamino)-4-oxobutanoate Traditional Name: (3R)-3-(4-benzylpiperazine-1,4-diium-1-yl)-4-(cyclohexylamino)-4-keto-butyric acid methyl ester Formula: C22H35N3O3+2 MolecularWeight: 389.5316

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)NC1CCCCC1)[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C[C@H](C(=O)NC1CCCCC1)[NH+]2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H33N3O3/c1-28-21(26)16-20(22(27)23-19-10-6-3-7-11-19)25-14-12-24(13-15-25)17-18-8-4-2-5-9-18/h2,4-5,8-9,19-20H,3,6-7,10-17H2,1H3,(H,23,27)/p+2/t20-/m1/s1