sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate

C24H54NNaO8S2 — CID 173283173

IUPACsodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].N.[Na+]
InChIInChI=1S/2C12H26O4S.H3N.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2*2-12H2,1H3,(H,13,14,15);1H3;/q;;;+1/p-1
InChIKeyABXRWPZNDXLAHO-UHFFFAOYSA-M
MW571.82 g/mol
LogP4.28
Rot. Bonds24

About sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate

sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate (PubChem CID 173283173) has the molecular formula C24H54NNaO8S2 and a molecular weight of 571.82 g/mol. Its IUPAC name is sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate.

Molecular Properties

Compound Namesodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate
PubChem CID173283173
Molecular FormulaC24H54NNaO8S2
Molecular Weight571.82 g/mol
Exact Mass571.32
IUPAC Namesodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].N.[Na+]
InChIInChI=1S/2C12H26O4S.H3N.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2*2-12H2,1H3,(H,13,14,15);1H3;/q;;;+1/p-1
InChIKeyABXRWPZNDXLAHO-UHFFFAOYSA-M
XLogP4.28
TPSA165.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.82
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium;azane;dodecyl sulfate;octyl hydrogen sulfate
CID 173222911
sodium;dodecyl hydrogen sulfate;tetradecyl sulfate
CID 88620234
disodium;dodecyl hydrogen sulfate;dodecyl sulfate
CID 173417814
sodium;sulfuric acid;tetradecyl sulfate
CID 87772875
sodium tetradecyl sulfate
CID 23665770
sodium hexyl sulfate
CID 23678858
disodium bis(hexadecyl sulfate)
CID 10394875
sodium heptacosyl sulfate
CID 155090064
sodium pentadecyl sulfate
CID 23700089
aluminum;sodium;dodecyl sulfate
CID 160751560
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197

Frequently Asked Questions

What is the IUPAC name of sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate?
The IUPAC name of sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate (CID 173283173) is sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate.
What is the SMILES notation for sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate?
The canonical SMILES for sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate is CCCCCCCCCCCCOS(=O)(=O)O.CCCCCCCCCCCCOS(=O)(=O)[O-].N.[Na+].
What is the InChIKey of sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate?
The InChIKey is ABXRWPZNDXLAHO-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H26O4S.H3N.Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h2*2-12H2,1H3,(H,13,14,15);1H3;/q;;;+1/p-1.
What are the key properties of sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate?
sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate has a molecular weight of 571.82 g/mol, XLogP of 4.28, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;dodecyl hydrogen sulfate;dodecyl sulfate is sourced from PubChem (CID 173283173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).