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

Systemtic Name: methyl 3-[[(3S)-1-[1-(phenylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-yl]carbonylamino]propanoate Openeye Name: methyl 3-[[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]propanoate CAS Name: 3-[[oxo-[(3S)-1-[1-(phenylmethyl)-4-piperidin-1-iumyl]-3-piperidin-1-iumyl]methyl]amino]propanoic acid methyl ester IUPAC Name: methyl 3-[[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]propanoate Traditional Name: 3-[[(3S)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carbonyl]amino]propionic acid methyl ester Formula: C22H35N3O3+2 MolecularWeight: 389.5316

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCNC(=O)C1CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)CCNC(=O)[C@H]1CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H33N3O3/c1-28-21(26)9-12-23-22(27)19-8-5-13-25(17-19)20-10-14-24(15-11-20)16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)/p+2/t19-/m0/s1