(3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]piperidin-1-ium-3-amine

Systemtic Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]piperidin-1-ium-3-amine Openeye Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]piperidin-1-ium-3-amine CAS Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]-3-piperidin-1-iumamine IUPAC Name: (3S)-N-(1,3-benzodioxol-5-yl)-1-[(4-ethynylphenyl)methyl]piperidin-1-ium-3-amine Traditional Name: 1,3-benzodioxol-5-yl-[(3S)-1-(4-ethynylbenzyl)piperidin-1-ium-3-yl]amine Formula: C21H23N2O2+ MolecularWeight: 335.41952

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC=C(C=C1)C[NH+]2CCCC(C2)NC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C#CC1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)NC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H22N2O2/c1-2-16-5-7-17(8-6-16)13-23-11-3-4-19(14-23)22-18-9-10-20-21(12-18)25-15-24-20/h1,5-10,12,19,22H,3-4,11,13-15H2/p+1/t19-/m0/s1