4-aminododecyl hydrogen sulfate

C12H27NO4S — CID 160778086

IUPAC4-aminododecyl hydrogen sulfate
SMILESCCCCCCCCC(N)CCCOS(=O)(=O)O
InChIInChI=1S/C12H27NO4S/c1-2-3-4-5-6-7-9-12(13)10-8-11-17-18(14,15)16/h12H,2-11,13H2,1H3,(H,14,15,16)
InChIKeyJRBHQOLESFJXFO-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.66
Rot. Bonds12

About 4-aminododecyl hydrogen sulfate

4-aminododecyl hydrogen sulfate (PubChem CID 160778086) has the molecular formula C12H27NO4S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-aminododecyl hydrogen sulfate.

Molecular Properties

Compound Name4-aminododecyl hydrogen sulfate
PubChem CID160778086
Molecular FormulaC12H27NO4S
Molecular Weight281.42 g/mol
Exact Mass281.17
IUPAC Name4-aminododecyl hydrogen sulfate
SMILESCCCCCCCCC(N)CCCOS(=O)(=O)O
InChIInChI=1S/C12H27NO4S/c1-2-3-4-5-6-7-9-12(13)10-8-11-17-18(14,15)16/h12H,2-11,13H2,1H3,(H,14,15,16)
InChIKeyJRBHQOLESFJXFO-UHFFFAOYSA-N
XLogP2.66
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.66
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

decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;heptane
CID 175360663
pentacosan-13-amine;sulfuric acid
CID 135341364
1-aminopropan-1-ol;dodecyl hydrogen sulfate
CID 175192764
1-aminoethane-1,2-diol;dodecyl hydrogen sulfate
CID 87302061
tridecyl hydrogen sulfate;hydrate
CID 88668618
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
azanium decyl hydrogen sulfate
CID 21115891
CID 170845374
CID 170845374
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099

Frequently Asked Questions

What is the IUPAC name of 4-aminododecyl hydrogen sulfate?
The IUPAC name of 4-aminododecyl hydrogen sulfate (CID 160778086) is 4-aminododecyl hydrogen sulfate.
What is the SMILES notation for 4-aminododecyl hydrogen sulfate?
The canonical SMILES for 4-aminododecyl hydrogen sulfate is CCCCCCCCC(N)CCCOS(=O)(=O)O.
What is the InChIKey of 4-aminododecyl hydrogen sulfate?
The InChIKey is JRBHQOLESFJXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO4S/c1-2-3-4-5-6-7-9-12(13)10-8-11-17-18(14,15)16/h12H,2-11,13H2,1H3,(H,14,15,16).
What are the key properties of 4-aminododecyl hydrogen sulfate?
4-aminododecyl hydrogen sulfate has a molecular weight of 281.42 g/mol, XLogP of 2.66, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminododecyl hydrogen sulfate is sourced from PubChem (CID 160778086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).