bis[1-(dodecylamino)ethyl] sulfate

C28H60N2O4S — CID 166709194

IUPACbis[1-(dodecylamino)ethyl] sulfate
SMILESCCCCCCCCCCCCNC(C)OS(=O)(=O)OC(C)NCCCCCCCCCCCC
InChIInChI=1S/C28H60N2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-29-27(3)33-35(31,32)34-28(4)30-26-24-22-20-18-16-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3
InChIKeyQYRLICZEKOZGPA-UHFFFAOYSA-N
MW520.87 g/mol
LogP7.98
Rot. Bonds28

About bis[1-(dodecylamino)ethyl] sulfate

bis[1-(dodecylamino)ethyl] sulfate (PubChem CID 166709194) has the molecular formula C28H60N2O4S and a molecular weight of 520.87 g/mol. Its IUPAC name is bis[1-(dodecylamino)ethyl] sulfate.

Molecular Properties

Compound Namebis[1-(dodecylamino)ethyl] sulfate
PubChem CID166709194
Molecular FormulaC28H60N2O4S
Molecular Weight520.87 g/mol
Exact Mass520.43
IUPAC Namebis[1-(dodecylamino)ethyl] sulfate
SMILESCCCCCCCCCCCCNC(C)OS(=O)(=O)OC(C)NCCCCCCCCCCCC
InChIInChI=1S/C28H60N2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-29-27(3)33-35(31,32)34-28(4)30-26-24-22-20-18-16-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3
InChIKeyQYRLICZEKOZGPA-UHFFFAOYSA-N
XLogP7.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.87
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis[1-(dodecylamino)ethyl] sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(dodecylamino)ethyl hydrogen sulfate
CID 166709195
N-(1-ethylsulfonylpropan-2-yl)hexan-1-amine
CID 115900569
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
hydroxy-[1-(octylamino)ethoxy]-oxophosphanium
CID 88693762
1,2-bis(dodecylamino)ethane-1,2-disulfonic acid
CID 176894693
N-propan-2-ylicosan-1-amine
CID 87246132
1-(octadecylamino)ethyl octadecanoate
CID 174990474
sodium;2-(dodecylamino)propane-1-sulfonic acid;hydride
CID 173241970
2-hydroxy-1-(tetradecylamino)propane-1-sulfonic acid
CID 19762070
N-propan-2-ylnonan-1-amine;hydrochloride
CID 172836169
N-[(2R,3R)-3-methylpentan-2-yl]hexan-1-amine
CID 29291947
3-(octylamino)butane-1-sulfonic acid
CID 146216450

Frequently Asked Questions

What is the IUPAC name of bis[1-(dodecylamino)ethyl] sulfate?
The IUPAC name of bis[1-(dodecylamino)ethyl] sulfate (CID 166709194) is bis[1-(dodecylamino)ethyl] sulfate.
What is the SMILES notation for bis[1-(dodecylamino)ethyl] sulfate?
The canonical SMILES for bis[1-(dodecylamino)ethyl] sulfate is CCCCCCCCCCCCNC(C)OS(=O)(=O)OC(C)NCCCCCCCCCCCC.
What is the InChIKey of bis[1-(dodecylamino)ethyl] sulfate?
The InChIKey is QYRLICZEKOZGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O4S/c1-5-7-9-11-13-15-17-19-21-23-25-29-27(3)33-35(31,32)34-28(4)30-26-24-22-20-18-16-14-12-10-8-6-2/h27-30H,5-26H2,1-4H3.
What are the key properties of bis[1-(dodecylamino)ethyl] sulfate?
bis[1-(dodecylamino)ethyl] sulfate has a molecular weight of 520.87 g/mol, XLogP of 7.98, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(dodecylamino)ethyl] sulfate is sourced from PubChem (CID 166709194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).