sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate

C27H54NNaO4S — CID 101284491

IUPACsodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H55NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32;/h3-26H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyAEDOBLRBYKHXAY-UHFFFAOYSA-M
MW511.79 g/mol
LogP4.60
Rot. Bonds25

About sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate

sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate (PubChem CID 101284491) has the molecular formula C27H54NNaO4S and a molecular weight of 511.79 g/mol. Its IUPAC name is sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate.

Molecular Properties

Compound Namesodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
PubChem CID101284491
Molecular FormulaC27H54NNaO4S
Molecular Weight511.79 g/mol
Exact Mass511.37
IUPAC Namesodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C27H55NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32;/h3-26H2,1-2H3,(H,30,31,32);/q;+1/p-1
InChIKeyAEDOBLRBYKHXAY-UHFFFAOYSA-M
XLogP4.60
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.79
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
calcium bis(4-[methyl(nonanoyl)amino]butane-1-sulfonate)
CID 101284445
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796
potassium 3-[dodecanoyl(methyl)amino]propane-1-sulfonate
CID 101283747
sodium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
potassium 4-[methyl-[(E)-octadec-9-enoyl]amino]butane-1-sulfonate
CID 101284647
calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
2-[hexanoyl(methyl)amino]ethanesulfonate
CID 2179685
N-methyl-N-octylnonanamide
CID 140654825

Frequently Asked Questions

What is the IUPAC name of sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate?
The IUPAC name of sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate (CID 101284491) is sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate.
What is the SMILES notation for sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate?
The canonical SMILES for sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate is CCCCCCCCCCCCCCCCCCCCCC(=O)N(C)CCCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate?
The InChIKey is AEDOBLRBYKHXAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H55NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27(29)28(2)25-22-23-26-33(30,31)32;/h3-26H2,1-2H3,(H,30,31,32);/q;+1/p-1.
What are the key properties of sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate?
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate has a molecular weight of 511.79 g/mol, XLogP of 4.60, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate is sourced from PubChem (CID 101284491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).