sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate

C19H38NNaO4S — CID 517052

IUPACsodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-25(22,23)24;/h3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyPWWJJDVDTKXWOF-UHFFFAOYSA-M
MW399.57 g/mol
LogP1.48
Rot. Bonds17

About sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate

sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate (PubChem CID 517052) has the molecular formula C19H38NNaO4S and a molecular weight of 399.57 g/mol. Its IUPAC name is sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate
PubChem CID517052
Molecular FormulaC19H38NNaO4S
Molecular Weight399.57 g/mol
Exact Mass399.24
IUPAC Namesodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate
SMILESCCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-25(22,23)24;/h3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1
InChIKeyPWWJJDVDTKXWOF-UHFFFAOYSA-M
XLogP1.48
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate (CID 517052) is sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate is CCCCCCCCCCCCCCCC(=O)N(C)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate?
The InChIKey is PWWJJDVDTKXWOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H39NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(21)20(2)17-18-25(22,23)24;/h3-18H2,1-2H3,(H,22,23,24);/q;+1/p-1.
What are the key properties of sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate?
sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate has a molecular weight of 399.57 g/mol, XLogP of 1.48, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[hexadecanoyl(methyl)amino]ethanesulfonate is sourced from PubChem (CID 517052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).