potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate

C16H30KNO4S — CID 101283909

IUPACpotassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
SMILESCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H31NO4S.K/c1-3-4-5-6-7-8-9-10-11-13-16(18)17(2)14-12-15-22(19,20)21;/h11,13H,3-10,12,14-15H2,1-2H3,(H,19,20,21);/q;+1/p-1/b13-11+;
InChIKeyKPSJMFXZPKHAHH-BNSHTTSQSA-M
MW371.58 g/mol
LogP0.08
Rot. Bonds13

About potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate

potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate (PubChem CID 101283909) has the molecular formula C16H30KNO4S and a molecular weight of 371.58 g/mol. Its IUPAC name is potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
PubChem CID101283909
Molecular FormulaC16H30KNO4S
Molecular Weight371.58 g/mol
Exact Mass371.15
IUPAC Namepotassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
SMILESCCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C16H31NO4S.K/c1-3-4-5-6-7-8-9-10-11-13-16(18)17(2)14-12-15-22(19,20)21;/h11,13H,3-10,12,14-15H2,1-2H3,(H,19,20,21);/q;+1/p-1/b13-11+;
InChIKeyKPSJMFXZPKHAHH-BNSHTTSQSA-M
XLogP0.08
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.58
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

calcium bis(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
CID 101283914
sodium 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
CID 101284661
sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623
sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638
potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
CID 101283610
potassium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283622
sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
CID 101283600
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664

Frequently Asked Questions

What is the IUPAC name of potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate?
The IUPAC name of potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate (CID 101283909) is potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate.
What is the SMILES notation for potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate?
The canonical SMILES for potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate is CCCCCCCCC/C=C/C(=O)N(C)CCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate?
The InChIKey is KPSJMFXZPKHAHH-BNSHTTSQSA-M. The full InChI is InChI=1S/C16H31NO4S.K/c1-3-4-5-6-7-8-9-10-11-13-16(18)17(2)14-12-15-22(19,20)21;/h11,13H,3-10,12,14-15H2,1-2H3,(H,19,20,21);/q;+1/p-1/b13-11+;.
What are the key properties of potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate?
potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate has a molecular weight of 371.58 g/mol, XLogP of 0.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate is sourced from PubChem (CID 101283909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).