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

Systemtic Name: ethoxycarbonyl-[2-oxidanyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-5,6,8,8a-tetrahydrochromen-7-ylidene]azanium Openeye Name: ethoxycarbonyl-[2-hydroxy-4-[[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,8,8a-tetrahydrochromen-7-ylidene]ammonium CAS Name: ethoxycarbonyl-[2-hydroxy-4-[(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)methyl]-5,6,8,8a-tetrahydro-1-benzopyran-7-ylidene]ammonium IUPAC Name: ethoxycarbonyl-[2-hydroxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-5,6,8,8a-tetrahydrochromen-7-ylidene]azanium Traditional Name: carbethoxy-[2-hydroxy-4-[[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6,8,8a-tetrahydrochromen-7-ylidene]ammonium Formula: C21H29N3O6S2+2 MolecularWeight: 483.60146

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)[NH+]=C1CCC2=C(C=C(OC2C1)O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

Isomeric SMILES

CCOC(=O)[NH+]=C1CCC2=C(C=C(OC2C1)O)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4

InChI

InChI=1S/C21H27N3O6S2/c1-2-29-21(26)22-16-5-6-17-15(12-19(25)30-18(17)13-16)14-23-7-9-24(10-8-23)32(27,28)20-4-3-11-31-20/h3-4,11-12,18,25H,2,5-10,13-14H2,1H3/p+2