sodium;ethyl octadecan-9-yloxy sulfate;hydride

C20H43NaO5S — CID 174994159

IUPACsodium;ethyl octadecan-9-yloxy sulfate;hydride
SMILESCCCCCCCCCC(CCCCCCCC)OOS(=O)(=O)OCC.[H-].[Na+]
InChIInChI=1S/C20H42O5S.Na.H/c1-4-7-9-11-13-15-17-19-20(18-16-14-12-10-8-5-2)24-25-26(21,22)23-6-3;;/h20H,4-19H2,1-3H3;;/q;+1;-1
InChIKeyCOHJUUQFLHBKFG-UHFFFAOYSA-N
MW418.62 g/mol
LogP3.59
Rot. Bonds20

About sodium;ethyl octadecan-9-yloxy sulfate;hydride

sodium;ethyl octadecan-9-yloxy sulfate;hydride (PubChem CID 174994159) has the molecular formula C20H43NaO5S and a molecular weight of 418.62 g/mol. Its IUPAC name is sodium;ethyl octadecan-9-yloxy sulfate;hydride.

Molecular Properties

Compound Namesodium;ethyl octadecan-9-yloxy sulfate;hydride
PubChem CID174994159
Molecular FormulaC20H43NaO5S
Molecular Weight418.62 g/mol
Exact Mass418.27
IUPAC Namesodium;ethyl octadecan-9-yloxy sulfate;hydride
SMILESCCCCCCCCCC(CCCCCCCC)OOS(=O)(=O)OCC.[H-].[Na+]
InChIInChI=1S/C20H42O5S.Na.H/c1-4-7-9-11-13-15-17-19-20(18-16-14-12-10-8-5-2)24-25-26(21,22)23-6-3;;/h20H,4-19H2,1-3H3;;/q;+1;-1
InChIKeyCOHJUUQFLHBKFG-UHFFFAOYSA-N
XLogP3.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
sodium;1-dodecoxyethoxy ethyl sulfate;hydride
CID 173150182
ethyl hexadecan-4-yl sulfate
CID 174417730
ethyl hexoxy sulfate
CID 174871914
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
lithium;difluoromethoxy ethyl sulfate;hydride
CID 174759627
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
ethyl octyl sulfate
CID 22483719
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
sodium;hydride;2-methoxypentadecane-1-sulfonic acid
CID 173458988

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl octadecan-9-yloxy sulfate;hydride?
The IUPAC name of sodium;ethyl octadecan-9-yloxy sulfate;hydride (CID 174994159) is sodium;ethyl octadecan-9-yloxy sulfate;hydride.
What is the SMILES notation for sodium;ethyl octadecan-9-yloxy sulfate;hydride?
The canonical SMILES for sodium;ethyl octadecan-9-yloxy sulfate;hydride is CCCCCCCCCC(CCCCCCCC)OOS(=O)(=O)OCC.[H-].[Na+].
What is the InChIKey of sodium;ethyl octadecan-9-yloxy sulfate;hydride?
The InChIKey is COHJUUQFLHBKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42O5S.Na.H/c1-4-7-9-11-13-15-17-19-20(18-16-14-12-10-8-5-2)24-25-26(21,22)23-6-3;;/h20H,4-19H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;ethyl octadecan-9-yloxy sulfate;hydride?
sodium;ethyl octadecan-9-yloxy sulfate;hydride has a molecular weight of 418.62 g/mol, XLogP of 3.59, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl octadecan-9-yloxy sulfate;hydride is sourced from PubChem (CID 174994159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).