Thiamine naphthalene-1,5-disulfonate
Basic information
- CAS
573-09-1- Standard SMILES
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=S(=O)([O-])c1cccc2c(S(=O)(=O)O)cccc12- InChIKey
STJLLECREIYBCK-UHFFFAOYSA-M- Molecular formula
- C22H24N4O7S3
- Average molar mass
- 552.7 g/mol
- Monoisotopic mass
- 552.08071264
Overview
See also: Thiamine ION (has active moiety).
Names & identifiers
- Preferred name
- Thiamine naphthalene-1,5-disulfonate
- IUPAC
- 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;5-sulfonaphthalene-1-sulfonate
- English name
- 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium hydrogen naphthalene-1,5-disulphonate
- Molecular formula
- C22H24N4O7S3
- Molecular weight
- 552.64356
Names & synonyms
EINECS 209-349-5Thiamine naphthalene-1,5-disulfonateZWY7D9M9UB3-((4-Amino-2-methylpyrimidin-5-yl)methyl)-5-(2-hydroxyethyl)-4-methylthiazolium hydrogen naphthalene-1,5-disulphonateDTXSID40205911THIAMINE, 1,5-NAPHTHALENEDISULFONATE (1:1)1,5-NAPHTHALENEDISULFONIC ACID, ION(1-), THIAMINE1,5-NAPHTHALENEDISULFONIC ACID, ION(1-), 3-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-5-(2-HYDROXYETHYL)-4-METHYLTHIAZOLIUM2-(3-((4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL)-4-METHYL-1,3-THIAZOL-3-IUM-5-YL)ETHANOL; 5-SULFONAPHTHALENE-1-SULFONATE3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium hydrogen naphthalene-1,5-disulphonateTHIAZOLIUM, 3-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-5-(2-HYDROXYETHYL)-4-METHYL-, 1,5-NAPHTHALENEDISULFONATE (1:1)THIAZOLIUM, 3-((4-AMINO-2-METHYL-5-PYRIMIDINYL)METHYL)-5-(2-HYDROXYETHYL)-4-METHYL-, 1,5-NAPHTHALENEDISULFONATE (1:1) (SALT)
Show more names
5-sulfonaphthalene-1-sulfonateThiamine·naphthalene-1,5-disulfonate
Properties
Computed structural properties
- Topological polar surface area
- 232 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 753
Physicochemical properties
- FDA UNII
- 7 D9M9UB · ZWY7D9M9UB
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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