sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate

C17H34NNaO10S — CID 174885273

IUPACsodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate
SMILESO.O=C=NC(CC(=O)O)C(=O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C5H5NO5.Na.H2O4S.H2O/c1-3-5-7-9-11-12-10-8-6-4-2;7-2-6-3(5(10)11)1-4(8)9;;1-5(2,3)4;/h1,3-12H2,2H3;3H,1H2,(H,8,9)(H,10,11);;(H2,1,2,3,4);1H2/q-1;;+1;;
InChIKeyJJHUMWPPIKTGAD-UHFFFAOYSA-N
MW467.51 g/mol
LogP-0.48
Rot. Bonds13

About sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate

sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate (PubChem CID 174885273) has the molecular formula C17H34NNaO10S and a molecular weight of 467.51 g/mol. Its IUPAC name is sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate.

Molecular Properties

Compound Namesodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate
PubChem CID174885273
Molecular FormulaC17H34NNaO10S
Molecular Weight467.51 g/mol
Exact Mass467.18
IUPAC Namesodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate
SMILESO.O=C=NC(CC(=O)O)C(=O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C5H5NO5.Na.H2O4S.H2O/c1-3-5-7-9-11-12-10-8-6-4-2;7-2-6-3(5(10)11)1-4(8)9;;1-5(2,3)4;/h1,3-12H2,2H3;3H,1H2,(H,8,9)(H,10,11);;(H2,1,2,3,4);1H2/q-1;;+1;;
InChIKeyJJHUMWPPIKTGAD-UHFFFAOYSA-N
XLogP-0.48
TPSA210.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-isocyanatobutanedioic acid
CID 18517516
barium(2+);2-sulfobutanedioic acid;bis(tridecane)
CID 158468828
calcium;bis(octane);2-sulfobutanedioic acid
CID 87143470
sodium;dodecane;ethene;sulfuric acid
CID 158930988
potassium;hexadecane;sulfuric acid
CID 159048192
sodium;sulfurothioic O-acid;tetradecane
CID 174431751
azane;butan-1-ol;2-isocyanato-4-methylpentanoic acid
CID 174638441
sodium;dodecane;propanedioic acid
CID 174969045
sodium;dodecane;octadec-9-enoic acid;sulfuric acid
CID 159079960
sodium;dodecane;propane-1-sulfonic acid
CID 175857379
sodium;octane;hydrate
CID 172770600
sodium;sulfuric acid;tetradecane
CID 170922474

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate?
The IUPAC name of sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate (CID 174885273) is sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate.
What is the SMILES notation for sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate?
The canonical SMILES for sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate is O.O=C=NC(CC(=O)O)C(=O)O.O=S(=O)(O)O.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate?
The InChIKey is JJHUMWPPIKTGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C5H5NO5.Na.H2O4S.H2O/c1-3-5-7-9-11-12-10-8-6-4-2;7-2-6-3(5(10)11)1-4(8)9;;1-5(2,3)4;/h1,3-12H2,2H3;3H,1H2,(H,8,9)(H,10,11);;(H2,1,2,3,4);1H2/q-1;;+1;;.
What are the key properties of sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate?
sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate has a molecular weight of 467.51 g/mol, XLogP of -0.48, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;2-isocyanatobutanedioic acid;sulfuric acid;hydrate is sourced from PubChem (CID 174885273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).