(4-methyl-2-oxidanyl-5,6,8,8a-tetrahydrochromen-7-ylidene)-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanoyl]azanium

Systemtic Name: (4-methyl-2-oxidanyl-5,6,8,8a-tetrahydrochromen-7-ylidene)-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethanoyl]azanium Openeye Name: (2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)-[2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]acetyl]ammonium CAS Name: (2-hydroxy-4-methyl-5,6,8,8a-tetrahydro-1-benzopyran-7-ylidene)-[1-oxo-2-(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)ethyl]ammonium IUPAC Name: (2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetyl]azanium Traditional Name: (2-hydroxy-4-methyl-5,6,8,8a-tetrahydrochromen-7-ylidene)-[2-[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]acetyl]ammonium Formula: C20H27N3O5S2+2 MolecularWeight: 453.57548

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2CCC(=[NH+]C(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4)CC2OC(=C1)O

Isomeric SMILES

CC1=C2CCC(=[NH+]C(=O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4)CC2OC(=C1)O

InChI

InChI=1S/C20H25N3O5S2/c1-14-11-19(25)28-17-12-15(4-5-16(14)17)21-18(24)13-22-6-8-23(9-7-22)30(26,27)20-3-2-10-29-20/h2-3,10-11,17,25H,4-9,12-13H2,1H3/p+2