5-(1,4-diazepan-1-ylsulfonyl)-4-ethynyl-isoquinoline dihydrochloride

Systemtic Name: 5-(1,4-diazepan-1-ylsulfonyl)-4-ethynyl-isoquinoline dihydrochloride Openeye Name: 5-(1,4-diazepan-1-ylsulfonyl)-4-ethynyl-isoquinoline dihydrochloride CAS Name: 5-(1,4-diazepan-1-ylsulfonyl)-4-ethynylisoquinoline dihydrochloride IUPAC Name: 5-(1,4-diazepan-1-ylsulfonyl)-4-ethynylisoquinoline dihydrochloride Traditional Name: 5-(1,4-diazepan-1-ylsulfonyl)-4-ethynyl-isoquinoline dihydrochloride Formula: C16H19Cl2N3O2S MolecularWeight: 388.31196

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CN=CC2=C1C(=CC=C2)S(=O)(=O)N3CCCNCC3.Cl.Cl

Isomeric SMILES

C#CC1=CN=CC2=C1C(=CC=C2)S(=O)(=O)N3CCCNCC3.Cl.Cl

InChI

InChI=1S/C16H17N3O2S.2ClH/c1-2-13-11-18-12-14-5-3-6-15(16(13)14)22(20,21)19-9-4-7-17-8-10-19;;/h1,3,5-6,11-12,17H,4,7-10H2;2*1H