sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate

C16H30NNaO4S — CID 101283600

IUPACsodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
SMILESCCCCCCCCCC/C=C/C(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H31NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(18)17(2)14-15-22(19,20)21;/h12-13H,3-11,14-15H2,1-2H3,(H,19,20,21);/q;+1/p-1/b13-12+;
InChIKeyWOMGMXRDNHITKE-UEIGIMKUSA-M
MW355.48 g/mol
LogP0.08
Rot. Bonds13

About sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate

sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate (PubChem CID 101283600) has the molecular formula C16H30NNaO4S and a molecular weight of 355.48 g/mol. Its IUPAC name is sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
PubChem CID101283600
Molecular FormulaC16H30NNaO4S
Molecular Weight355.48 g/mol
Exact Mass355.18
IUPAC Namesodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
SMILESCCCCCCCCCC/C=C/C(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C16H31NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(18)17(2)14-15-22(19,20)21;/h12-13H,3-11,14-15H2,1-2H3,(H,19,20,21);/q;+1/p-1/b13-12+;
InChIKeyWOMGMXRDNHITKE-UEIGIMKUSA-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 ≤ 500355.48
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

sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
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 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
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(3-[methyl-[(E)-tridec-2-enoyl]amino]propane-1-sulfonate)
CID 101283914
potassium 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101283909
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
CID 101284661
calcium bis(4-[[(E)-heptadec-2-enoyl]-methylamino]butane-1-sulfonate)
CID 101284638
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate (CID 101283600) is sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate is CCCCCCCCCC/C=C/C(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate?
The InChIKey is WOMGMXRDNHITKE-UEIGIMKUSA-M. The full InChI is InChI=1S/C16H31NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-16(18)17(2)14-15-22(19,20)21;/h12-13H,3-11,14-15H2,1-2H3,(H,19,20,21);/q;+1/p-1/b13-12+;.
What are the key properties of sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate?
sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate has a molecular weight of 355.48 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 sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate is sourced from PubChem (CID 101283600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).