7-methyl-4-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-propan-2-yl-chromen-2-one

Systemtic Name: 7-methyl-4-[[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]methyl]-6-propan-2-yl-chromen-2-one Openeye Name: 4-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-6-isopropyl-7-methyl-chromen-2-one CAS Name: 7-methyl-4-[[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]methyl]-6-propan-2-yl-1-benzopyran-2-one IUPAC Name: 4-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one Traditional Name: 4-[(4-benzylsulfonylpiperazin-1-ium-1-yl)methyl]-6-isopropyl-7-methyl-coumarin Formula: C25H31N2O4S+ MolecularWeight: 455.58964

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4)C(C)C

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)S(=O)(=O)CC4=CC=CC=C4)C(C)C

InChI

InChI=1S/C25H30N2O4S/c1-18(2)22-15-23-21(14-25(28)31-24(23)13-19(22)3)16-26-9-11-27(12-10-26)32(29,30)17-20-7-5-4-6-8-20/h4-8,13-15,18H,9-12,16-17H2,1-3H3/p+1