potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate

C23H44KNO4S — CID 101284647

IUPACpotassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C23H45NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)24(2)21-18-19-22-29(26,27)28;/h10-11H,3-9,12-22H2,1-2H3,(H,26,27,28);/q;+1/p-1/b11-10+;
InChIKeyXDYQTRCIVDTEMV-ASTDGNLGSA-M
MW469.77 g/mol
LogP2.81
Rot. Bonds20

About potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate

potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate (PubChem CID 101284647) has the molecular formula C23H44KNO4S and a molecular weight of 469.77 g/mol. Its IUPAC name is potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
PubChem CID101284647
Molecular FormulaC23H44KNO4S
Molecular Weight469.77 g/mol
Exact Mass469.26
IUPAC Namepotassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[K+]
InChIInChI=1S/C23H45NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)24(2)21-18-19-22-29(26,27)28;/h10-11H,3-9,12-22H2,1-2H3,(H,26,27,28);/q;+1/p-1/b11-10+;
InChIKeyXDYQTRCIVDTEMV-ASTDGNLGSA-M
XLogP2.81
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.77
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
CID 101284445
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
4-[[(Z)-docos-13-enoyl]-methylamino]butane-1-sulfonic acid
CID 101284668
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796
potassium 4-[[(E)-henicos-2-enoyl]-methylamino]butane-1-sulfonate
CID 101284661
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
sodium 4-[methyl-[(E)-tetracos-2-enoyl]amino]butane-1-sulfonate
CID 101284684
sodium 4-[methyl-[(E)-tetradec-2-enoyl]amino]butane-1-sulfonate
CID 101284623

Frequently Asked Questions

What is the IUPAC name of potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate?
The IUPAC name of potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate (CID 101284647) is potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate.
What is the SMILES notation for potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate?
The canonical SMILES for potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate is CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate?
The InChIKey is XDYQTRCIVDTEMV-ASTDGNLGSA-M. The full InChI is InChI=1S/C23H45NO4S.K/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)24(2)21-18-19-22-29(26,27)28;/h10-11H,3-9,12-22H2,1-2H3,(H,26,27,28);/q;+1/p-1/b11-10+;.
What are the key properties of potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate?
potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate has a molecular weight of 469.77 g/mol, XLogP of 2.81, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate is sourced from PubChem (CID 101284647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).