1-aminooctan-3-yl ethoxy sulfate

C10H23NO5S — CID 174386432

IUPAC1-aminooctan-3-yl ethoxy sulfate
SMILESCCCCCC(CCN)OS(=O)(=O)OOCC
InChIInChI=1S/C10H23NO5S/c1-3-5-6-7-10(8-9-11)15-17(12,13)16-14-4-2/h10H,3-9,11H2,1-2H3
InChIKeyBNDKJGIBQVLBKY-UHFFFAOYSA-N
MW269.36 g/mol
LogP1.51
Rot. Bonds11

About 1-aminooctan-3-yl ethoxy sulfate

1-aminooctan-3-yl ethoxy sulfate (PubChem CID 174386432) has the molecular formula C10H23NO5S and a molecular weight of 269.36 g/mol. Its IUPAC name is 1-aminooctan-3-yl ethoxy sulfate.

Molecular Properties

Compound Name1-aminooctan-3-yl ethoxy sulfate
PubChem CID174386432
Molecular FormulaC10H23NO5S
Molecular Weight269.36 g/mol
Exact Mass269.13
IUPAC Name1-aminooctan-3-yl ethoxy sulfate
SMILESCCCCCC(CCN)OS(=O)(=O)OOCC
InChIInChI=1S/C10H23NO5S/c1-3-5-6-7-10(8-9-11)15-17(12,13)16-14-4-2/h10H,3-9,11H2,1-2H3
InChIKeyBNDKJGIBQVLBKY-UHFFFAOYSA-N
XLogP1.51
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl hexadecan-4-yl sulfate
CID 174417730
azane;ethyl heptatriacontan-19-yl sulfate
CID 175273797
octadecan-9-yl sulfo sulfate
CID 154422856
sodium dodecan-6-yloxysulfonyl sulfate
CID 156772479
dodecyl tetratriacontan-17-yl sulfate
CID 175535466
heptatriacontan-19-yl methanesulfonate
CID 59202246
nonacosan-11-yl methanesulfonate
CID 162497235
sodium nonacosan-15-yl sulfate
CID 175684938
sodium tetratriacontan-17-yl sulfate
CID 23708197
3-pentoxyhexadecan-1-amine
CID 153320725
sodium nonadecan-5-yl sulfate
CID 175685922
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801

Frequently Asked Questions

What is the IUPAC name of 1-aminooctan-3-yl ethoxy sulfate?
The IUPAC name of 1-aminooctan-3-yl ethoxy sulfate (CID 174386432) is 1-aminooctan-3-yl ethoxy sulfate.
What is the SMILES notation for 1-aminooctan-3-yl ethoxy sulfate?
The canonical SMILES for 1-aminooctan-3-yl ethoxy sulfate is CCCCCC(CCN)OS(=O)(=O)OOCC.
What is the InChIKey of 1-aminooctan-3-yl ethoxy sulfate?
The InChIKey is BNDKJGIBQVLBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO5S/c1-3-5-6-7-10(8-9-11)15-17(12,13)16-14-4-2/h10H,3-9,11H2,1-2H3.
What are the key properties of 1-aminooctan-3-yl ethoxy sulfate?
1-aminooctan-3-yl ethoxy sulfate has a molecular weight of 269.36 g/mol, XLogP of 1.51, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooctan-3-yl ethoxy sulfate is sourced from PubChem (CID 174386432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).