4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline

Systemtic Name: 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline Openeye Name: 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline CAS Name: 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline IUPAC Name: 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline Traditional Name: 4-methyl-5-[[(2R)-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline Formula: C16H22N3O2S+ MolecularWeight: 320.42978

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Descriptors Computed from Structure

Canonical SMILES:

CC1C[NH2+]CCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)C

Isomeric SMILES

C[C@@H]1C[NH2+]CCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)C

InChI

InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/p+1/t13-/m1/s1