(3-amino-3-methylbutyl) decyl sulfate

C15H33NO4S — CID 176611633

IUPAC(3-amino-3-methylbutyl) decyl sulfate
SMILESCCCCCCCCCCOS(=O)(=O)OCCC(C)(C)N
InChIInChI=1S/C15H33NO4S/c1-4-5-6-7-8-9-10-11-13-19-21(17,18)20-14-12-15(2,3)16/h4-14,16H2,1-3H3
InChIKeyOPDYRVSVDUFXGR-UHFFFAOYSA-N
MW323.50 g/mol
LogP3.53
Rot. Bonds14

About (3-amino-3-methylbutyl) decyl sulfate

(3-amino-3-methylbutyl) decyl sulfate (PubChem CID 176611633) has the molecular formula C15H33NO4S and a molecular weight of 323.50 g/mol. Its IUPAC name is (3-amino-3-methylbutyl) decyl sulfate.

Molecular Properties

Compound Name(3-amino-3-methylbutyl) decyl sulfate
PubChem CID176611633
Molecular FormulaC15H33NO4S
Molecular Weight323.50 g/mol
Exact Mass323.21
IUPAC Name(3-amino-3-methylbutyl) decyl sulfate
SMILESCCCCCCCCCCOS(=O)(=O)OCCC(C)(C)N
InChIInChI=1S/C15H33NO4S/c1-4-5-6-7-8-9-10-11-13-19-21(17,18)20-14-12-15(2,3)16/h4-14,16H2,1-3H3
InChIKeyOPDYRVSVDUFXGR-UHFFFAOYSA-N
XLogP3.53
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-amino-3-methylbutyl) decyl 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

ditetracosyl sulfate
CID 101286725
pentyl undecyl sulfate
CID 174900896
azanium didodecyl sulfate
CID 23617704
butyl hexadecyl sulfate
CID 174632644
magnesium dihexyl sulfate
CID 21125103
sodium dihexadecyl sulfate
CID 23616668
2-aminoethyl dodecyl sulfate
CID 87208961
ethyl octyl sulfate
CID 22483719
bis(3-hexoxypropyl) sulfate
CID 139845289
dodecyl 12-hydroxydodecyl sulfate
CID 54032685
dodecyl 2-sulfanylethyl sulfate
CID 88509684
sodium;didodecyl sulfate;hydride;sulfuric acid
CID 174107474

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-methylbutyl) decyl sulfate?
The IUPAC name of (3-amino-3-methylbutyl) decyl sulfate (CID 176611633) is (3-amino-3-methylbutyl) decyl sulfate.
What is the SMILES notation for (3-amino-3-methylbutyl) decyl sulfate?
The canonical SMILES for (3-amino-3-methylbutyl) decyl sulfate is CCCCCCCCCCOS(=O)(=O)OCCC(C)(C)N.
What is the InChIKey of (3-amino-3-methylbutyl) decyl sulfate?
The InChIKey is OPDYRVSVDUFXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO4S/c1-4-5-6-7-8-9-10-11-13-19-21(17,18)20-14-12-15(2,3)16/h4-14,16H2,1-3H3.
What are the key properties of (3-amino-3-methylbutyl) decyl sulfate?
(3-amino-3-methylbutyl) decyl sulfate has a molecular weight of 323.50 g/mol, XLogP of 3.53, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-methylbutyl) decyl sulfate is sourced from PubChem (CID 176611633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).