chempirical

Creatinol sulfate

C4H13N3O5SCAS 50648-53-8215.22 g/mol

Open in Covalent MOL file
NOHNHH2NOSOHOOH
AlcoholGuanidine

Properties

Molecular formula
C4H13N3O5S
Molar mass
215.22 g/mol
Exact mass
215.0576 Da
logP
-1.85Crippen estimate
Polar surface area
147.9 Ų
H-bond donors / acceptors
5 / 4
Rotatable bonds
2

Identifiers

CAS number
50648-53-8
SMILES
CN(CCO)C(=N)N.O=S(=O)(O)O
InChIKey
BQNIEGASJMSDBW-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N3O.H2O4S/c1-7(2-3-8)4(5)6;1-5(2,3)4/h8H,2-3H2,1H3,(H3,5,6);(H2,1,2,3,4)

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Names and synonyms

2 names
  • Guanidine, N-(2-hydroxyethyl)-N-methyl-, sulfate (2:1)
  • Guanidine, N-(2-hydroxyethyl)-N-methyl-, sulfate (2:1) (salt)

Work with Creatinol sulfate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N1,N1-Dimethylguanidine sulfate (2:1)598-65-257 % similar Creatinolfosfate6903-79-344 % similar Creatine57-00-143 % similar Carbamidinium sulfate1184-68-540 % similar Guanidinium sulfate594-14-940 % similar Creapure6020-87-740 % similar N,N-Bis(2-hydroxyethyl)-P-phenylenediamine sulfate54381-16-738 % similar O-Methylpseudourea sulfate29427-58-538 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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