3-azanylpropane-1-sulfonic acid; 5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

Systemtic Name: 3-azanylpropane-1-sulfonic acid; 5,6-dimethoxy-2-[[1-(phenylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one Openeye Name: 3-aminopropane-1-sulfonic acid; 2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one CAS Name: 3-amino-1-propanesulfonic acid; 5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-2,3-dihydroinden-1-one IUPAC Name: 3-aminopropane-1-sulfonic acid; 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one Traditional Name: 3-aminopropane-1-sulfonic acid; 2-[(1-benzyl-4-piperidyl)methyl]-5,6-dimethoxy-indan-1-one Formula: C27H38N2O6S MolecularWeight: 518.66542

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.C(CN)CS(=O)(=O)O

Isomeric SMILES

COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.C(CN)CS(=O)(=O)O

InChI

InChI=1S/C24H29NO3.C3H9NO3S/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;4-2-1-3-8(5,6)7/h3-7,14-15,17,20H,8-13,16H2,1-2H3;1-4H2,(H,5,6,7)