sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate

C21H42NNaO4S — CID 154734391

IUPACsodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H43NO4S.Na/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)22(3)18-19-27(24,25)26;/h20H,4-19H2,1-3H3,(H,24,25,26);/q;+1/p-1
InChIKeyZVAMTQAGWMKBDA-UHFFFAOYSA-M
MW427.63 g/mol
LogP2.11
Rot. Bonds18

About sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate

sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate (PubChem CID 154734391) has the molecular formula C21H42NNaO4S and a molecular weight of 427.63 g/mol. Its IUPAC name is sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate
PubChem CID154734391
Molecular FormulaC21H42NNaO4S
Molecular Weight427.63 g/mol
Exact Mass427.27
IUPAC Namesodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H43NO4S.Na/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)22(3)18-19-27(24,25)26;/h20H,4-19H2,1-3H3,(H,24,25,26);/q;+1/p-1
InChIKeyZVAMTQAGWMKBDA-UHFFFAOYSA-M
XLogP2.11
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 52.11
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 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283183
sodium 2-[methyl(octanoyl)amino]ethanesulfonate
CID 71586961
calcium bis(2-[methyl(undecanoyl)amino]ethanesulfonate)
CID 101283161
potassium 2-[docosanoyl(methyl)amino]ethanesulfonate
CID 101283185
2-[hexanoyl(methyl)amino]ethanesulfonate
CID 2179685
sodium 2-[methyl(16-methylheptadecanoyl)amino]acetate
CID 166060190
sodium 4-[docosanoyl(methyl)amino]butane-1-sulfonate
CID 101284491
sodium 4-[heptadecanoyl(methyl)amino]butane-1-sulfonate
CID 101284472
potassium 2-[[(E)-docos-11-enoyl]-methylamino]ethanesulfonate
CID 101283664
sodium 9-methyldecane-1-sulfonate
CID 122480845
potassium 3-[methyl(tetracosanoyl)amino]propane-1-sulfonate
CID 101283795
calcium bis(3-[methyl(tetracosanoyl)amino]propane-1-sulfonate)
CID 101283796

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate (CID 154734391) is sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate is CC(C)CCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate?
The InChIKey is ZVAMTQAGWMKBDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H43NO4S.Na/c1-20(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-21(23)22(3)18-19-27(24,25)26;/h20H,4-19H2,1-3H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate?
sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate has a molecular weight of 427.63 g/mol, XLogP of 2.11, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl(16-methylheptadecanoyl)amino]ethanesulfonate is sourced from PubChem (CID 154734391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).