1-(hexadecanoylamino)propane-1-sulfonic acid

C19H39NO4S — CID 156636169

IUPAC1-(hexadecanoylamino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC)S(=O)(=O)O
InChIInChI=1S/C19H39NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19(4-2)25(22,23)24/h19H,3-17H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyCJUHUHMNTRMTEB-UHFFFAOYSA-N
MW377.59 g/mol
LogP5.21
Rot. Bonds17

About 1-(hexadecanoylamino)propane-1-sulfonic acid

1-(hexadecanoylamino)propane-1-sulfonic acid (PubChem CID 156636169) has the molecular formula C19H39NO4S and a molecular weight of 377.59 g/mol. Its IUPAC name is 1-(hexadecanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name1-(hexadecanoylamino)propane-1-sulfonic acid
PubChem CID156636169
Molecular FormulaC19H39NO4S
Molecular Weight377.59 g/mol
Exact Mass377.26
IUPAC Name1-(hexadecanoylamino)propane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCC(=O)NC(CC)S(=O)(=O)O
InChIInChI=1S/C19H39NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19(4-2)25(22,23)24/h19H,3-17H2,1-2H3,(H,20,21)(H,22,23,24)
InChIKeyCJUHUHMNTRMTEB-UHFFFAOYSA-N
XLogP5.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.59
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

sodium 1-(octadecanoylamino)ethanesulfonic acid
CID 20529853
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N-[1-(octanoylamino)propyl]octanamide
CID 175099053
N-butan-2-ylnonanamide
CID 4188803
N-butan-2-ylhexacosanamide
CID 163047877
N-pentan-2-ylundecanamide
CID 173258559
N-[1-(methylamino)propyl]docosanamide
CID 87067975
(2S)-2-(dodecanoylamino)-4-sulfobutanoic acid
CID 99120920
N-octadecan-2-ylhexadecanamide
CID 87600664
N-(1,3-dihydroxypropan-2-yl)tridecanamide
CID 87498301
N-(1-hydroxybutyl)decanamide
CID 87762139

Frequently Asked Questions

What is the IUPAC name of 1-(hexadecanoylamino)propane-1-sulfonic acid?
The IUPAC name of 1-(hexadecanoylamino)propane-1-sulfonic acid (CID 156636169) is 1-(hexadecanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 1-(hexadecanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 1-(hexadecanoylamino)propane-1-sulfonic acid is CCCCCCCCCCCCCCCC(=O)NC(CC)S(=O)(=O)O.
What is the InChIKey of 1-(hexadecanoylamino)propane-1-sulfonic acid?
The InChIKey is CJUHUHMNTRMTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO4S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20-19(4-2)25(22,23)24/h19H,3-17H2,1-2H3,(H,20,21)(H,22,23,24).
What are the key properties of 1-(hexadecanoylamino)propane-1-sulfonic acid?
1-(hexadecanoylamino)propane-1-sulfonic acid has a molecular weight of 377.59 g/mol, XLogP of 5.21, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hexadecanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 156636169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).