2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; hexadecyl sulfate

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; hexadecyl sulfate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol; hexadecyl sulfate CAS Name: 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol; hexadecyl sulfate IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; hexadecyl sulfate Traditional Name: cetyl sulfate; thiamin Formula: C28H50N4O5S2 MolecularWeight: 586.8504

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

Isomeric SMILES

CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO

InChI

InChI=1S/C16H34O4S.C12H17N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h2-16H2,1H3,(H,17,18,19);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q;+1/p-1