sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride

C12H19N2NaO11S3 — CID 174287353

IUPACsodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride
SMILESCNC(C(=O)ON(C)C)(C(c1ccccc1)(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H18N2O11S3.Na.H/c1-13-11(26(16,17)18,10(15)25-14(2)3)12(27(19,20)21,28(22,23)24)9-7-5-4-6-8-9;;/h4-8,13H,1-3H3,(H,16,17,18)(H,19,20,21)(H,22,23,24);;/q;+1;-1
InChIKeyNLLWZRGCUQGEAD-UHFFFAOYSA-N
MW486.48 g/mol
LogP-4.45
Rot. Bonds8

About sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride

sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride (PubChem CID 174287353) has the molecular formula C12H19N2NaO11S3 and a molecular weight of 486.48 g/mol. Its IUPAC name is sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride
PubChem CID174287353
Molecular FormulaC12H19N2NaO11S3
Molecular Weight486.48 g/mol
Exact Mass486.00
IUPAC Namesodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride
SMILESCNC(C(=O)ON(C)C)(C(c1ccccc1)(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C12H18N2O11S3.Na.H/c1-13-11(26(16,17)18,10(15)25-14(2)3)12(27(19,20)21,28(22,23)24)9-7-5-4-6-8-9;;/h4-8,13H,1-3H3,(H,16,17,18)(H,19,20,21)(H,22,23,24);;/q;+1;-1
InChIKeyNLLWZRGCUQGEAD-UHFFFAOYSA-N
XLogP-4.45
TPSA204.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 5-4.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;3-oxo-2-phenylbutane-2-sulfonic acid
CID 173415905
1-(dimethylamino)-1-phenylethanesulfonic acid
CID 174528406
1,2-dimethyl-1-phenylhydrazine;triphenylmethanesulfonic acid
CID 161475420
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
[2-(dimethylamino)-1-phenylethyl] 2-hydroxy-2,2-diphenylacetate
CID 24834806
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988
1-phenylethane-1,1-disulfonic acid
CID 141098795
sodium;hydride;2-(3-phenylpentan-3-yl)-2-sulfobutanedioic acid
CID 175544450
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
N,N',N",N"-tetramethyl-1-phenylmethanetriamine
CID 172823896
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
2-phenylpropan-2-yl N,N-dimethylsulfamate
CID 54182961

Frequently Asked Questions

What is the IUPAC name of sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride?
The IUPAC name of sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride (CID 174287353) is sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride.
What is the SMILES notation for sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride?
The canonical SMILES for sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride is CNC(C(=O)ON(C)C)(C(c1ccccc1)(S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride?
The InChIKey is NLLWZRGCUQGEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O11S3.Na.H/c1-13-11(26(16,17)18,10(15)25-14(2)3)12(27(19,20)21,28(22,23)24)9-7-5-4-6-8-9;;/h4-8,13H,1-3H3,(H,16,17,18)(H,19,20,21)(H,22,23,24);;/q;+1;-1.
What are the key properties of sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride?
sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride has a molecular weight of 486.48 g/mol, XLogP of -4.45, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(dimethylaminooxy)-2-(methylamino)-3-oxo-1-phenylpropane-1,1,2-trisulfonic acid;hydride is sourced from PubChem (CID 174287353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).