4-[5-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]-2-methyl-but-3-yn-2-ol

Systemtic Name: 4-[5-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]-2-methyl-but-3-yn-2-ol Openeye Name: 4-[5-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]-2-thienyl]-2-methyl-but-3-yn-2-ol CAS Name: 4-[5-[[(3S)-3-(1,3-benzodioxol-5-ylamino)-1-piperidin-1-iumyl]methyl]-2-thiophenyl]-2-methyl-3-butyn-2-ol IUPAC Name: 4-[5-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]thiophen-2-yl]-2-methylbut-3-yn-2-ol Traditional Name: 4-[5-[[(3S)-3-(1,3-benzodioxol-5-ylamino)piperidin-1-ium-1-yl]methyl]-2-thienyl]-2-methyl-but-3-yn-2-ol Formula: C22H27N2O3S+ MolecularWeight: 399.52638

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C#CC1=CC=C(S1)C[NH+]2CCCC(C2)NC3=CC4=C(C=C3)OCO4)O

Isomeric SMILES

CC(C)(C#CC1=CC=C(S1)C[NH+]2CCC[C@@H](C2)NC3=CC4=C(C=C3)OCO4)O

InChI

InChI=1S/C22H26N2O3S/c1-22(2,25)10-9-18-6-7-19(28-18)14-24-11-3-4-17(13-24)23-16-5-8-20-21(12-16)27-15-26-20/h5-8,12,17,23,25H,3-4,11,13-15H2,1-2H3/p+1/t17-/m0/s1