methyl 3-[[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]carbonylamino]propanoate

Systemtic Name: methyl 3-[[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-yl]carbonylamino]propanoate Openeye Name: methyl 3-[[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]propanoate CAS Name: 3-[[oxo-[(3S)-1-(1-phenethyl-4-piperidin-1-iumyl)-3-piperidin-1-iumyl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]propanoate Traditional Name: 3-[[(3S)-1-(1-phenethylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]propionic acid methyl ester Formula: C23H37N3O3+2 MolecularWeight: 403.55818

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCNC(=O)C1CCC[NH+](C1)C2CC[NH+](CC2)CCC3=CC=CC=C3

Isomeric SMILES

COC(=O)CCNC(=O)[C@H]1CCC[NH+](C1)C2CC[NH+](CC2)CCC3=CC=CC=C3

InChI

InChI=1S/C23H35N3O3/c1-29-22(27)9-13-24-23(28)20-8-5-14-26(18-20)21-11-16-25(17-12-21)15-10-19-6-3-2-4-7-19/h2-4,6-7,20-21H,5,8-18H2,1H3,(H,24,28)/p+2/t20-/m0/s1