4-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-chromen-2-one

Systemtic Name: 4-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-chromen-2-one Openeye Name: 4-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-chromen-2-one CAS Name: 4-[[4-(1-azepanylsulfonyl)-1-piperazin-1-iumyl]methyl]-7-ethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one Traditional Name: 4-[[4-(azepan-1-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-ethyl-coumarin Formula: C22H32N3O4S+ MolecularWeight: 434.57218

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CCC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C22H31N3O4S/c1-2-18-7-8-20-19(16-22(26)29-21(20)15-18)17-23-11-13-25(14-12-23)30(27,28)24-9-5-3-4-6-10-24/h7-8,15-16H,2-6,9-14,17H2,1H3/p+1