4-methylbenzenesulfonate; [2-[[2-oxidanyl-8-(1,3-thiazol-3-ium-3-yl)octoxy]methyl]oxan-3-yl] N-heptadecylcarbamate

Systemtic Name: 4-methylbenzenesulfonate; [2-[[2-oxidanyl-8-(1,3-thiazol-3-ium-3-yl)octoxy]methyl]oxan-3-yl] N-heptadecylcarbamate Openeye Name: [2-[(2-hydroxy-8-thiazol-3-ium-3-yl-octoxy)methyl]tetrahydropyran-3-yl] N-heptadecylcarbamate; 4-methylbenzenesulfonate CAS Name: N-heptadecylcarbamic acid [2-[[2-hydroxy-8-(3-thiazol-3-iumyl)octoxy]methyl]-3-oxanyl] ester; 4-methylbenzenesulfonate IUPAC Name: [2-[[2-hydroxy-8-(1,3-thiazol-3-ium-3-yl)octoxy]methyl]oxan-3-yl] N-heptadecylcarbamate; 4-methylbenzenesulfonate Traditional Name: N-heptadecylcarbamic acid [2-[(2-hydroxy-8-thiazol-3-ium-3-yl-octoxy)methyl]tetrahydropyran-3-yl] ester ditosylate Formula: C84H144N4O16S4 MolecularWeight: 1594.31936

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COCC(CCCCCC[N+]2=CSC=C2)O.CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COCC(CCCCCC[N+]2=CSC=C2)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COCC(CCCCCC[N+]2=CSC=C2)O.CCCCCCCCCCCCCCCCCNC(=O)OC1CCCOC1COCC(CCCCCC[N+]2=CSC=C2)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/2C35H64N2O5S.2C7H8O3S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-24-36-35(39)42-33-23-21-27-41-34(33)30-40-29-32(38)22-18-15-17-20-25-37-26-28-43-31-37;2*1-6-2-4-7(5-3-6)11(8,9)10/h2*26,28,31-34,38H,2-25,27,29-30H2,1H3;2*2-5H,1H3,(H,8,9,10)