chempirical

N-(1-Naphthyl)-3-aminopropanesulfonic acid sodium salt

C13H14NNaO3SCAS 104484-71-1287.31 g/mol

Open in Covalent MOL file
HNSOOO−Na+
Secondary amineSulfonic acid

Properties

Molecular formula
C13H14NNaO3S
Molar mass
287.31 g/mol
Exact mass
287.0592 Da
logP
-0.81Crippen estimate
Polar surface area
69.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Identifiers

CAS number
104484-71-1
SMILES
C1=CC=C2C(=C1)C=CC=C2NCCCS(=O)(=O)[O-].[Na+]
InChIKey
HSOPFPPLFWZKJN-UHFFFAOYSA-M
InChI
InChI=1S/C13H15NO3S.Na/c15-18(16,17)10-4-9-14-13-8-3-6-11-5-1-2-7-12(11)13;/h1-3,5-8,14H,4,9-10H2,(H,15,16,17);/q;+1/p-1

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Names and synonyms

1 names
  • Sodium 3-((naphthalen-1-yl)amino)propane-1-sulfonate

Work with N-(1-Naphthyl)-3-aminopropanesulfonic acid sodium salt

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

N-1-Naphthylethylenediamine dihydrochloride1465-25-443 % similar Sodium 1-naphthalenesulfonate130-14-343 % similar Disodium butane-1,4-disulfonate36589-61-442 % similar N-Ethyl-1-naphthalenamine118-44-542 % similar Sodium 3-(10H-phenothiazin-10-yl)propane-1-sulfonate101199-38-640 % similar Sodium 3-(2-benzothiazolylthio)-1-propanesulfonate49625-94-738 % similar Sodium 3-mercapto-1-propanesulfonate17636-10-137 % similar Sodium 1-butanesulfonate2386-54-137 % similar

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

Elsewhere

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