sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate

C12H31NaO6S — CID 173456985

IUPACsodium;dodecan-1-ol;hydride;sulfuric acid;hydrate
SMILESCCCCCCCCCCCCO.O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C12H26O.Na.H2O4S.H2O.H/c1-2-3-4-5-6-7-8-9-10-11-12-13;;1-5(2,3)4;;/h13H,2-12H2,1H3;;(H2,1,2,3,4);1H2;/q;+1;;;-1
InChIKeyHJLGMNYYNUIXIA-UHFFFAOYSA-N
MW326.43 g/mol
LogP-0.46
Rot. Bonds10

About sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate

sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate (PubChem CID 173456985) has the molecular formula C12H31NaO6S and a molecular weight of 326.43 g/mol. Its IUPAC name is sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate.

Molecular Properties

Compound Namesodium;dodecan-1-ol;hydride;sulfuric acid;hydrate
PubChem CID173456985
Molecular FormulaC12H31NaO6S
Molecular Weight326.43 g/mol
Exact Mass326.17
IUPAC Namesodium;dodecan-1-ol;hydride;sulfuric acid;hydrate
SMILESCCCCCCCCCCCCO.O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C12H26O.Na.H2O4S.H2O.H/c1-2-3-4-5-6-7-8-9-10-11-12-13;;1-5(2,3)4;;/h13H,2-12H2,1H3;;(H2,1,2,3,4);1H2;/q;+1;;;-1
InChIKeyHJLGMNYYNUIXIA-UHFFFAOYSA-N
XLogP-0.46
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate?
The IUPAC name of sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate (CID 173456985) is sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate.
What is the SMILES notation for sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate?
The canonical SMILES for sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate is CCCCCCCCCCCCO.O.O=S(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate?
The InChIKey is HJLGMNYYNUIXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O.Na.H2O4S.H2O.H/c1-2-3-4-5-6-7-8-9-10-11-12-13;;1-5(2,3)4;;/h13H,2-12H2,1H3;;(H2,1,2,3,4);1H2;/q;+1;;;-1.
What are the key properties of sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate?
sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate has a molecular weight of 326.43 g/mol, XLogP of -0.46, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecan-1-ol;hydride;sulfuric acid;hydrate is sourced from PubChem (CID 173456985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).