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

Systemtic Name: 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; 5-sulfonaphthalene-1-sulfonate Openeye Name: 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethanol; 5-sulfonaphthalene-1-sulfonate CAS Name: 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol; 5-sulfo-1-naphthalenesulfonate IUPAC Name: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol; 5-sulfonaphthalene-1-sulfonate Traditional Name: 5-sulfonaphthalene-1-sulfonate; thiamin Formula: C22H24N4O7S3 MolecularWeight: 552.64356

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O

Isomeric SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)O

InChI

InChI=1S/C12H17N4OS.C10H8O6S2/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1-6H,(H,11,12,13)(H,14,15,16)/q+1;/p-1