sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate

C29H56NNaO4S — CID 101284684

IUPACsodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C29H57NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)30(2)27-24-25-28-35(32,33)34;/h23,26H,3-22,24-25,27-28H2,1-2H3,(H,32,33,34);/q;+1/p-1/b26-23+;
InChIKeyHUFOGQHJAWXTBY-VQSOISJUSA-M
MW537.83 g/mol
LogP5.15
Rot. Bonds26

About sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate

sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate (PubChem CID 101284684) has the molecular formula C29H56NNaO4S and a molecular weight of 537.83 g/mol. Its IUPAC name is sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
PubChem CID101284684
Molecular FormulaC29H56NNaO4S
Molecular Weight537.83 g/mol
Exact Mass537.38
IUPAC Namesodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C29H57NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)30(2)27-24-25-28-35(32,33)34;/h23,26H,3-22,24-25,27-28H2,1-2H3,(H,32,33,34);/q;+1/p-1/b26-23+;
InChIKeyHUFOGQHJAWXTBY-VQSOISJUSA-M
XLogP5.15
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 55.15
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 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623
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
sodium 3-[[(E)-heptadec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101284318
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
sodium 2-[methyl-[(E)-tridec-2-enoyl]amino]ethanesulfonate
CID 101283600
sodium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283620
potassium 2-[methyl-[(E)-pentadec-2-enoyl]amino]ethanesulfonate
CID 101283610
potassium 2-[[(E)-dodec-2-enoyl]-methylamino]ethanesulfonate
CID 101283598
potassium 2-[methyl-[(E)-octadec-2-enoyl]amino]ethanesulfonate
CID 101283622
4-[[(E)-docos-2-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284664

Frequently Asked Questions

What is the IUPAC name of sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate?
The IUPAC name of sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate (CID 101284684) is sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate?
The canonical SMILES for sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate?
The InChIKey is HUFOGQHJAWXTBY-VQSOISJUSA-M. The full InChI is InChI=1S/C29H57NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-29(31)30(2)27-24-25-28-35(32,33)34;/h23,26H,3-22,24-25,27-28H2,1-2H3,(H,32,33,34);/q;+1/p-1/b26-23+;.
What are the key properties of sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate?
sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate has a molecular weight of 537.83 g/mol, XLogP of 5.15, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate is sourced from PubChem (CID 101284684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).