sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate

C34H75NaO6S — CID 174656108

IUPACsodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate
SMILESC=C.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C32H66O.C2H4.Na.H2O4S.H2O.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2;;1-5(2,3)4;;/h3-32H2,1-2H3;1-2H2;;(H2,1,2,3,4);1H2;/q;;+1;;;-1
InChIKeyJQZHGTJQQSXMKE-UHFFFAOYSA-N
MW635.03 g/mol
LogP8.41
Rot. Bonds30

About sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate

sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate (PubChem CID 174656108) has the molecular formula C34H75NaO6S and a molecular weight of 635.03 g/mol. Its IUPAC name is sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate.

Molecular Properties

Compound Namesodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate
PubChem CID174656108
Molecular FormulaC34H75NaO6S
Molecular Weight635.03 g/mol
Exact Mass634.52
IUPAC Namesodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate
SMILESC=C.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C32H66O.C2H4.Na.H2O4S.H2O.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2;;1-5(2,3)4;;/h3-32H2,1-2H3;1-2H2;;(H2,1,2,3,4);1H2;/q;;+1;;;-1
InChIKeyJQZHGTJQQSXMKE-UHFFFAOYSA-N
XLogP8.41
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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azane;sulfuric acid;1-undecoxyundecane
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sodium;azane;dodecane;1-dodecoxydodecane;sulfuric acid
CID 173144318
sodium;hydride;sulfuric acid;undecane
CID 172996516
disodium;1-tridecoxytridecane;sulfate
CID 57376278
disodium;1-hexadecoxyoctadecane;sulfate
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CID 23618880

Frequently Asked Questions

What is the IUPAC name of sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate?
The IUPAC name of sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate (CID 174656108) is sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate.
What is the SMILES notation for sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate?
The canonical SMILES for sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate is C=C.CCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCC.O.O=S(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate?
The InChIKey is JQZHGTJQQSXMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66O.C2H4.Na.H2O4S.H2O.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2;;1-5(2,3)4;;/h3-32H2,1-2H3;1-2H2;;(H2,1,2,3,4);1H2;/q;;+1;;;-1.
What are the key properties of sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate?
sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate has a molecular weight of 635.03 g/mol, XLogP of 8.41, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethene;1-hexadecoxyhexadecane;hydride;sulfuric acid;hydrate is sourced from PubChem (CID 174656108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).