3-[7-[(3-hexadecoxyoxan-2-yl)methoxy]heptyl]-1,3-thiazol-3-ium; methanesulfonate

Systemtic Name: 3-[7-[(3-hexadecoxyoxan-2-yl)methoxy]heptyl]-1,3-thiazol-3-ium; methanesulfonate Openeye Name: 3-[7-[(3-hexadecoxytetrahydropyran-2-yl)methoxy]heptyl]thiazol-3-ium; methanesulfonate CAS Name: 3-[7-[(3-hexadecoxy-2-oxanyl)methoxy]heptyl]thiazol-3-ium; methanesulfonate IUPAC Name: 3-[7-[(3-hexadecoxyoxan-2-yl)methoxy]heptyl]-1,3-thiazol-3-ium; methanesulfonate Traditional Name: 3-[7-[(3-cetyloxytetrahydropyran-2-yl)methoxy]heptyl]thiazol-3-ium mesylate Formula: C33H63NO6S2 MolecularWeight: 633.98642

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOC1CCCOC1COCCCCCCC[N+]2=CSC=C2.CS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC1CCCOC1COCCCCCCC[N+]2=CSC=C2.CS(=O)(=O)[O-]

InChI

InChI=1S/C32H60NO3S.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-26-35-31-22-21-27-36-32(31)29-34-25-19-16-14-15-18-23-33-24-28-37-30-33;1-5(2,3)4/h24,28,30-32H,2-23,25-27,29H2,1H3;1H3,(H,2,3,4)/q+1;/p-1