methyl (1S)-4-ethyl-3-oxidanylidene-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-4-aza-8-azoniaspiro[4.5]decane-1-carboxylate

Systemtic Name: methyl (1S)-4-ethyl-3-oxidanylidene-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-4-aza-8-azoniaspiro[4.5]decane-1-carboxylate Openeye Name: methyl (1S)-4-ethyl-3-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-4-aza-8-azoniaspiro[4.5]decane-1-carboxylate CAS Name: (1S)-4-ethyl-3-oxo-8-[[1-(2-pyrimidinyl)-2-pyrrolyl]methyl]-4-aza-8-azoniaspiro[4.5]decane-1-carboxylic acid methyl ester IUPAC Name: methyl (1S)-4-ethyl-3-oxo-8-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]-4-aza-8-azoniaspiro[4.5]decane-1-carboxylate Traditional Name: (1S)-4-ethyl-3-keto-8-[[1-(2-pyrimidyl)pyrrol-2-yl]methyl]-4-aza-8-azoniaspiro[4.5]decane-1-carboxylic acid methyl ester Formula: C21H28N5O3+ MolecularWeight: 398.47872

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)CC(C12CC[NH+](CC2)CC3=CC=CN3C4=NC=CC=N4)C(=O)OC

Isomeric SMILES

CCN1C(=O)C[C@@H](C12CC[NH+](CC2)CC3=CC=CN3C4=NC=CC=N4)C(=O)OC

InChI

InChI=1S/C21H27N5O3/c1-3-26-18(27)14-17(19(28)29-2)21(26)7-12-24(13-8-21)15-16-6-4-11-25(16)20-22-9-5-10-23-20/h4-6,9-11,17H,3,7-8,12-15H2,1-2H3/p+1/t17-/m1/s1