3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid

C22H43NO5S — CID 129037244

IUPAC3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCC(=O)OC(CNC1CCCCC1)CS(=O)(=O)O
InChIInChI=1S/C22H43NO5S/c1-2-3-4-5-6-7-8-9-10-14-17-22(24)28-21(19-29(25,26)27)18-23-20-15-12-11-13-16-20/h20-21,23H,2-19H2,1H3,(H,25,26,27)
InChIKeyVADITZGCDGOHID-UHFFFAOYSA-N
MW433.66 g/mol
LogP5.02
Rot. Bonds17

About 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid

3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid (PubChem CID 129037244) has the molecular formula C22H43NO5S and a molecular weight of 433.66 g/mol. Its IUPAC name is 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
PubChem CID129037244
Molecular FormulaC22H43NO5S
Molecular Weight433.66 g/mol
Exact Mass433.29
IUPAC Name3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid
SMILESCCCCCCCCCCCCC(=O)OC(CNC1CCCCC1)CS(=O)(=O)O
InChIInChI=1S/C22H43NO5S/c1-2-3-4-5-6-7-8-9-10-14-17-22(24)28-21(19-29(25,26)27)18-23-20-15-12-11-13-16-20/h20-21,23H,2-19H2,1H3,(H,25,26,27)
InChIKeyVADITZGCDGOHID-UHFFFAOYSA-N
XLogP5.02
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.66
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(cyclohexylamino)-2-methoxypropane-1-sulfonic acid
CID 129037301
1-cycloheptylethyl undecanoate
CID 173328758
1-cyclohexylethyl tridecanoate
CID 173328864
cyclohexylsulfamic acid;octadecanoic acid
CID 158910337
2-hexadecanoyloxy-3-morpholin-4-ylpropane-1-sulfonic acid
CID 129040803
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
heptadecan-9-yl 8-[(3-hydroxycyclobutyl)amino]octanoate
CID 162732705
[cyclobutyl(iodo)methyl] hexadecanoate
CID 172566820
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl octadecanoate
CID 42649882
cyclohexanecarboxylic acid;2,3-di(octanoyloxy)propyl octanoate;hydrochloride
CID 163799421
1,3-bis(1-methylpiperidin-1-ium-1-yl)propan-2-yl dodecanoate diiodide
CID 44655478
icosan-10-yl decanoate
CID 152733830

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid (CID 129037244) is 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid is CCCCCCCCCCCCC(=O)OC(CNC1CCCCC1)CS(=O)(=O)O.
What is the InChIKey of 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid?
The InChIKey is VADITZGCDGOHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NO5S/c1-2-3-4-5-6-7-8-9-10-14-17-22(24)28-21(19-29(25,26)27)18-23-20-15-12-11-13-16-20/h20-21,23H,2-19H2,1H3,(H,25,26,27).
What are the key properties of 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid?
3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid has a molecular weight of 433.66 g/mol, XLogP of 5.02, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-2-tridecanoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 129037244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).