sodium;hexadecane;octadecan-1-one;sulfuric acid

C34H71NaO5S — CID 160734038

IUPACsodium;hexadecane;octadecan-1-one;sulfuric acid
SMILESCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCC[C-]=O.O=S(=O)(O)O.[Na+]
InChIInChI=1S/C18H35O.C16H34.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;1-5(2,3)4/h2-17H2,1H3;3-16H2,1-2H3;;(H2,1,2,3,4)/q-1;;+1;
InChIKeyHJDLRCWUEFIJKW-UHFFFAOYSA-N
MW614.99 g/mol
LogP9.20
Rot. Bonds29

About sodium;hexadecane;octadecan-1-one;sulfuric acid

sodium;hexadecane;octadecan-1-one;sulfuric acid (PubChem CID 160734038) has the molecular formula C34H71NaO5S and a molecular weight of 614.99 g/mol. Its IUPAC name is sodium;hexadecane;octadecan-1-one;sulfuric acid.

Molecular Properties

Compound Namesodium;hexadecane;octadecan-1-one;sulfuric acid
PubChem CID160734038
Molecular FormulaC34H71NaO5S
Molecular Weight614.99 g/mol
Exact Mass614.49
IUPAC Namesodium;hexadecane;octadecan-1-one;sulfuric acid
SMILESCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCC[C-]=O.O=S(=O)(O)O.[Na+]
InChIInChI=1S/C18H35O.C16H34.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;1-5(2,3)4/h2-17H2,1H3;3-16H2,1-2H3;;(H2,1,2,3,4)/q-1;;+1;
InChIKeyHJDLRCWUEFIJKW-UHFFFAOYSA-N
XLogP9.20
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.99
LogP ≤ 59.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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;hexadecane;octadecan-1-one;sulfuric acid?
The IUPAC name of sodium;hexadecane;octadecan-1-one;sulfuric acid (CID 160734038) is sodium;hexadecane;octadecan-1-one;sulfuric acid.
What is the SMILES notation for sodium;hexadecane;octadecan-1-one;sulfuric acid?
The canonical SMILES for sodium;hexadecane;octadecan-1-one;sulfuric acid is CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCC[C-]=O.O=S(=O)(O)O.[Na+].
What is the InChIKey of sodium;hexadecane;octadecan-1-one;sulfuric acid?
The InChIKey is HJDLRCWUEFIJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35O.C16H34.Na.H2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;;1-5(2,3)4/h2-17H2,1H3;3-16H2,1-2H3;;(H2,1,2,3,4)/q-1;;+1;.
What are the key properties of sodium;hexadecane;octadecan-1-one;sulfuric acid?
sodium;hexadecane;octadecan-1-one;sulfuric acid has a molecular weight of 614.99 g/mol, XLogP of 9.20, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hexadecane;octadecan-1-one;sulfuric acid is sourced from PubChem (CID 160734038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).