3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid

C19H38N2O5S — CID 137426918

IUPAC3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid
SMILESCC/C=C/CCCCCCCC(=O)NCCCN(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C19H38N2O5S/c1-3-4-5-6-7-8-9-10-11-13-19(23)20-14-12-15-21(2)16-18(22)17-27(24,25)26/h4-5,18,22H,3,6-17H2,1-2H3,(H,20,23)(H,24,25,26)/b5-4+
InChIKeyTUWKWHFABLFOMN-SNAWJCMRSA-N
MW406.59 g/mol
LogP2.37
Rot. Bonds17

About 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid

3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid (PubChem CID 137426918) has the molecular formula C19H38N2O5S and a molecular weight of 406.59 g/mol. Its IUPAC name is 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid
PubChem CID137426918
Molecular FormulaC19H38N2O5S
Molecular Weight406.59 g/mol
Exact Mass406.25
IUPAC Name3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid
SMILESCC/C=C/CCCCCCCC(=O)NCCCN(C)CC(O)CS(=O)(=O)O
InChIInChI=1S/C19H38N2O5S/c1-3-4-5-6-7-8-9-10-11-13-19(23)20-14-12-15-21(2)16-18(22)17-27(24,25)26/h4-5,18,22H,3,6-17H2,1-2H3,(H,20,23)(H,24,25,26)/b5-4+
InChIKeyTUWKWHFABLFOMN-SNAWJCMRSA-N
XLogP2.37
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
CID 98048676
(Z)-N-[4-[methyl-[7-[methyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]amino]heptyl]amino]butyl]octadec-9-enamide;dihydrobromide
CID 172726509
N-[3-[3-acetamidopropyl(methyl)amino]propyl]octadec-9-enamide
CID 154225120
(9Z,12Z,15Z)-N-[3-(dimethylamino)propyl]octadeca-9,12,15-trienamide
CID 155472776
N-hexadecyloctadec-9-enamide;sulfuric acid
CID 173436685
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid (CID 137426918) is 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid is CC/C=C/CCCCCCCC(=O)NCCCN(C)CC(O)CS(=O)(=O)O.
What is the InChIKey of 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid?
The InChIKey is TUWKWHFABLFOMN-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H38N2O5S/c1-3-4-5-6-7-8-9-10-11-13-19(23)20-14-12-15-21(2)16-18(22)17-27(24,25)26/h4-5,18,22H,3,6-17H2,1-2H3,(H,20,23)(H,24,25,26)/b5-4+.
What are the key properties of 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid?
3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid has a molecular weight of 406.59 g/mol, XLogP of 2.37, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(E)-dodec-9-enoyl]amino]propyl-methylamino]-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 137426918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).