6-ethyl-4-methyl-7-oxidanyl-8-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-ethyl-4-methyl-7-oxidanyl-8-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one Openeye Name: 6-ethyl-7-hydroxy-4-methyl-8-[[4-(3-thienylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one CAS Name: 6-ethyl-7-hydroxy-4-methyl-8-[[4-(3-thiophenylmethyl)-1-piperazine-1,4-diiumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-ethyl-7-hydroxy-4-methyl-8-[[4-(thiophen-3-ylmethyl)piperazine-1,4-diium-1-yl]methyl]chromen-2-one Traditional Name: 6-ethyl-7-hydroxy-4-methyl-8-[[4-(3-thenyl)piperazine-1,4-diium-1-yl]methyl]coumarin Formula: C22H28N2O3S+2 MolecularWeight: 400.53432

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)C[NH+]3CC[NH+](CC3)CC4=CSC=C4)O

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)C[NH+]3CC[NH+](CC3)CC4=CSC=C4)O

InChI

InChI=1S/C22H26N2O3S/c1-3-17-11-18-15(2)10-20(25)27-22(18)19(21(17)26)13-24-7-5-23(6-8-24)12-16-4-9-28-14-16/h4,9-11,14,26H,3,5-8,12-13H2,1-2H3/p+2