8-Aminopyrene-1,3,6-trisulfonic acid trisodium salt

C16H8NNa3O9S3CAS 196504-57-1523.39 g/mol

Open in Covalent MOL file
SOOO−SOOO−NH2SOOO−Na+Na+Na+
Primary amineSulfonic acid

Properties

Molecular formula
C16H8NNa3O9S3
Molar mass
523.39 g/mol
Exact mass
522.9054 Da
logP
-8.11Crippen estimate
Polar surface area
197.6 Ų
H-bond donors / acceptors
1 / 10
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
196504-57-1
SMILES
C1=CC2=C3C(=C(C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])C=CC4=C(C=C(C1=C43)N)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
InChIKey
XSTNYACEWLNWPY-UHFFFAOYSA-K
InChI
InChI=1S/C16H11NO9S3.3Na/c17-11-5-12(27(18,19)20)8-3-4-10-14(29(24,25)26)6-13(28(21,22)23)9-2-1-7(11)15(8)16(9)10;;;/h1-6H,17H2,(H,18,19,20)(H,21,22,23)(H,24,25,26);;;/q;3*+1/p-3

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Names and synonyms

1 names
  • Apts

Work with 8-Aminopyrene-1,3,6-trisulfonic acid trisodium 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

Tetrasodium 1,3,6,8-pyrenetetrasulfonate59572-10-077 % similar Pyranine6358-69-662 % similar Sodium 2,4-diaminobenzenesulfonate3177-22-854 % similar Sodium naphthionate130-13-251 % similar Sodium 1,3,6-naphthalenetrisulfonate5182-30-948 % similar Acid blue 452861-02-145 % similar Sodium 2-amino-5-nitrobenzenesulfonate30693-53-945 % similar 2-Amino-1,5-naphthalenedisulfonic acid sodium salt19532-03-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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