sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid

C30H63NaO6S — CID 174338183

IUPACsodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H36O2.C12H26O4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);;/q;;+1;-1
InChIKeyGPSDPOONDYDIIC-UHFFFAOYSA-N
MW574.89 g/mol
LogP7.18
Rot. Bonds28

About sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid

sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid (PubChem CID 174338183) has the molecular formula C30H63NaO6S and a molecular weight of 574.89 g/mol. Its IUPAC name is sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid.

Molecular Properties

Compound Namesodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
PubChem CID174338183
Molecular FormulaC30H63NaO6S
Molecular Weight574.89 g/mol
Exact Mass574.42
IUPAC Namesodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C18H36O2.C12H26O4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);;/q;;+1;-1
InChIKeyGPSDPOONDYDIIC-UHFFFAOYSA-N
XLogP7.18
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

dodecyl hydrogen sulfate;ethoxyethane;octadecanoic acid
CID 87988893
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
5-oxononadecyl hydrogen sulfate
CID 175694233
6-decoxysulfonyloxyhexanoic acid
CID 87732084
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
sodium;butanedioic acid;dioctyl sulfate;hydride
CID 174809362
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
Sodiumn-tridecylsulphate
CID 131877406
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 87182380
CID 87182380

Frequently Asked Questions

What is the IUPAC name of sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid?
The IUPAC name of sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid (CID 174338183) is sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid.
What is the SMILES notation for sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid?
The canonical SMILES for sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCOS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid?
The InChIKey is GPSDPOONDYDIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C12H26O4S.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2-17H2,1H3,(H,19,20);2-12H2,1H3,(H,13,14,15);;/q;;+1;-1.
What are the key properties of sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid?
sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid has a molecular weight of 574.89 g/mol, XLogP of 7.18, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecyl hydrogen sulfate;hydride;octadecanoic acid is sourced from PubChem (CID 174338183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).