sodium;dodecane;4-nitropyridine;sulfuric acid

C17H31N2NaO6S — CID 174884785

IUPACsodium;dodecane;4-nitropyridine;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])c1ccncc1.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C5H4N2O2.Na.H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;8-7(9)5-1-3-6-4-2-5;;1-5(2,3)4/h1,3-12H2,2H3;1-4H;;(H2,1,2,3,4)/q-1;;+1;
InChIKeyHXLPNPVIMORPHH-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.08
Rot. Bonds10

About sodium;dodecane;4-nitropyridine;sulfuric acid

sodium;dodecane;4-nitropyridine;sulfuric acid (PubChem CID 174884785) has the molecular formula C17H31N2NaO6S and a molecular weight of 414.50 g/mol. Its IUPAC name is sodium;dodecane;4-nitropyridine;sulfuric acid.

Molecular Properties

Compound Namesodium;dodecane;4-nitropyridine;sulfuric acid
PubChem CID174884785
Molecular FormulaC17H31N2NaO6S
Molecular Weight414.50 g/mol
Exact Mass414.18
IUPAC Namesodium;dodecane;4-nitropyridine;sulfuric acid
SMILESO=S(=O)(O)O.O=[N+]([O-])c1ccncc1.[CH2-]CCCCCCCCCCC.[Na+]
InChIInChI=1S/C12H25.C5H4N2O2.Na.H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;8-7(9)5-1-3-6-4-2-5;;1-5(2,3)4/h1,3-12H2,2H3;1-4H;;(H2,1,2,3,4)/q-1;;+1;
InChIKeyHXLPNPVIMORPHH-UHFFFAOYSA-N
XLogP2.08
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;dodecane;4-nitropyridine;sulfuric acid?
The IUPAC name of sodium;dodecane;4-nitropyridine;sulfuric acid (CID 174884785) is sodium;dodecane;4-nitropyridine;sulfuric acid.
What is the SMILES notation for sodium;dodecane;4-nitropyridine;sulfuric acid?
The canonical SMILES for sodium;dodecane;4-nitropyridine;sulfuric acid is O=S(=O)(O)O.O=[N+]([O-])c1ccncc1.[CH2-]CCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;dodecane;4-nitropyridine;sulfuric acid?
The InChIKey is HXLPNPVIMORPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25.C5H4N2O2.Na.H2O4S/c1-3-5-7-9-11-12-10-8-6-4-2;8-7(9)5-1-3-6-4-2-5;;1-5(2,3)4/h1,3-12H2,2H3;1-4H;;(H2,1,2,3,4)/q-1;;+1;.
What are the key properties of sodium;dodecane;4-nitropyridine;sulfuric acid?
sodium;dodecane;4-nitropyridine;sulfuric acid has a molecular weight of 414.50 g/mol, XLogP of 2.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane;4-nitropyridine;sulfuric acid is sourced from PubChem (CID 174884785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).