potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate

C26H50KNO4S — CID 101284661

IUPACpotassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C26H51NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27(2)24-21-22-25-32(29,30)31;/h20,23H,3-19,21-22,24-25H2,1-2H3,(H,29,30,31);/q;+1/p-1/b23-20+;
InChIKeyLKNRATLBRUQSFB-NMSJBYGBSA-M
MW511.85 g/mol
LogP3.98
Rot. Bonds23

About potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate

potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate (PubChem CID 101284661) has the molecular formula C26H50KNO4S and a molecular weight of 511.85 g/mol. Its IUPAC name is potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
PubChem CID101284661
Molecular FormulaC26H50KNO4S
Molecular Weight511.85 g/mol
Exact Mass511.31
IUPAC Namepotassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C26H51NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27(2)24-21-22-25-32(29,30)31;/h20,23H,3-19,21-22,24-25H2,1-2H3,(H,29,30,31);/q;+1/p-1/b23-20+;
InChIKeyLKNRATLBRUQSFB-NMSJBYGBSA-M
XLogP3.98
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.85
LogP ≤ 53.98
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'}

Analyze potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 3-[[(E)-dodec-2-enoyl]-methylamino]propane-1-sulfonate
CID 101283909
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 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 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate?
The IUPAC name of potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate (CID 101284661) is potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate.
What is the SMILES notation for potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate?
The canonical SMILES for potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate is CCCCCCCCCCCCCCCCCC/C=C/C(=O)N(C)CCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate?
The InChIKey is LKNRATLBRUQSFB-NMSJBYGBSA-M. The full InChI is InChI=1S/C26H51NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(28)27(2)24-21-22-25-32(29,30)31;/h20,23H,3-19,21-22,24-25H2,1-2H3,(H,29,30,31);/q;+1/p-1/b23-20+;.
What are the key properties of potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate?
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate has a molecular weight of 511.85 g/mol, XLogP of 3.98, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate is sourced from PubChem (CID 101284661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).