sodium;azane;dodecyl sulfate;octyl hydrogen sulfate

C20H46NNaO8S2 — CID 173222911

IUPACsodium;azane;dodecyl sulfate;octyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)O.N.[Na+]
InChIInChI=1S/C12H26O4S.C8H18O4S.H3N.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-4-5-6-7-8-12-13(9,10)11;;/h2-12H2,1H3,(H,13,14,15);2-8H2,1H3,(H,9,10,11);1H3;/q;;;+1/p-1
InChIKeySEJPOTZPVLJNOL-UHFFFAOYSA-M
MW515.71 g/mol
LogP2.72
Rot. Bonds20

About sodium;azane;dodecyl sulfate;octyl hydrogen sulfate

sodium;azane;dodecyl sulfate;octyl hydrogen sulfate (PubChem CID 173222911) has the molecular formula C20H46NNaO8S2 and a molecular weight of 515.71 g/mol. Its IUPAC name is sodium;azane;dodecyl sulfate;octyl hydrogen sulfate.

Molecular Properties

Compound Namesodium;azane;dodecyl sulfate;octyl hydrogen sulfate
PubChem CID173222911
Molecular FormulaC20H46NNaO8S2
Molecular Weight515.71 g/mol
Exact Mass515.26
IUPAC Namesodium;azane;dodecyl sulfate;octyl hydrogen sulfate
SMILESCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)O.N.[Na+]
InChIInChI=1S/C12H26O4S.C8H18O4S.H3N.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-4-5-6-7-8-12-13(9,10)11;;/h2-12H2,1H3,(H,13,14,15);2-8H2,1H3,(H,9,10,11);1H3;/q;;;+1/p-1
InChIKeySEJPOTZPVLJNOL-UHFFFAOYSA-M
XLogP2.72
TPSA165.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 52.72
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 hydrogen sulfate;dodecyl sulfate
CID 173283173
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 sulfate;octyl hydrogen sulfate?
The IUPAC name of sodium;azane;dodecyl sulfate;octyl hydrogen sulfate (CID 173222911) is sodium;azane;dodecyl sulfate;octyl hydrogen sulfate.
What is the SMILES notation for sodium;azane;dodecyl sulfate;octyl hydrogen sulfate?
The canonical SMILES for sodium;azane;dodecyl sulfate;octyl hydrogen sulfate is CCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCCCCOS(=O)(=O)O.N.[Na+].
What is the InChIKey of sodium;azane;dodecyl sulfate;octyl hydrogen sulfate?
The InChIKey is SEJPOTZPVLJNOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.C8H18O4S.H3N.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-2-3-4-5-6-7-8-12-13(9,10)11;;/h2-12H2,1H3,(H,13,14,15);2-8H2,1H3,(H,9,10,11);1H3;/q;;;+1/p-1.
What are the key properties of sodium;azane;dodecyl sulfate;octyl hydrogen sulfate?
sodium;azane;dodecyl sulfate;octyl hydrogen sulfate has a molecular weight of 515.71 g/mol, XLogP of 2.72, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;dodecyl sulfate;octyl hydrogen sulfate is sourced from PubChem (CID 173222911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).