1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid

C15H33NO4S — CID 19762073

IUPAC1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCNC(C(C)O)S(=O)(=O)O
InChIInChI=1S/C15H33NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(14(2)17)21(18,19)20/h14-17H,3-13H2,1-2H3,(H,18,19,20)
InChIKeyGDYDHENJCJMSPX-UHFFFAOYSA-N
MW323.50 g/mol
LogP3.09
Rot. Bonds14

About 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid

1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid (PubChem CID 19762073) has the molecular formula C15H33NO4S and a molecular weight of 323.50 g/mol. Its IUPAC name is 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid
PubChem CID19762073
Molecular FormulaC15H33NO4S
Molecular Weight323.50 g/mol
Exact Mass323.21
IUPAC Name1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCNC(C(C)O)S(=O)(=O)O
InChIInChI=1S/C15H33NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(14(2)17)21(18,19)20/h14-17H,3-13H2,1-2H3,(H,18,19,20)
InChIKeyGDYDHENJCJMSPX-UHFFFAOYSA-N
XLogP3.09
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.09
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid (CID 19762073) is 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid is CCCCCCCCCCCCNC(C(C)O)S(=O)(=O)O.
What is the InChIKey of 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is GDYDHENJCJMSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-16-15(14(2)17)21(18,19)20/h14-17H,3-13H2,1-2H3,(H,18,19,20).
What are the key properties of 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid?
1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 323.50 g/mol, XLogP of 3.09, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecylamino)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 19762073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).