sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate

C13H26NNaO4S — CID 58734885

IUPACsodium 2-[ethyl(nonanoyl)amino]ethanesulfonate
SMILESCCCCCCCCC(=O)N(CC)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H27NO4S.Na/c1-3-5-6-7-8-9-10-13(15)14(4-2)11-12-19(16,17)18;/h3-12H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyZRCZQOPRXKMSKV-UHFFFAOYSA-M
MW315.41 g/mol
LogP-0.87
Rot. Bonds11

About sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate

sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate (PubChem CID 58734885) has the molecular formula C13H26NNaO4S and a molecular weight of 315.41 g/mol. Its IUPAC name is sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[ethyl(nonanoyl)amino]ethanesulfonate
PubChem CID58734885
Molecular FormulaC13H26NNaO4S
Molecular Weight315.41 g/mol
Exact Mass315.15
IUPAC Namesodium 2-[ethyl(nonanoyl)amino]ethanesulfonate
SMILESCCCCCCCCC(=O)N(CC)CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H27NO4S.Na/c1-3-5-6-7-8-9-10-13(15)14(4-2)11-12-19(16,17)18;/h3-12H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyZRCZQOPRXKMSKV-UHFFFAOYSA-M
XLogP-0.87
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 5-0.87
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-[ethyl(nonanoyl)amino]ethanesulfonate?
The IUPAC name of sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate (CID 58734885) is sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate?
The canonical SMILES for sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate is CCCCCCCCC(=O)N(CC)CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate?
The InChIKey is ZRCZQOPRXKMSKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27NO4S.Na/c1-3-5-6-7-8-9-10-13(15)14(4-2)11-12-19(16,17)18;/h3-12H2,1-2H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate?
sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate has a molecular weight of 315.41 g/mol, XLogP of -0.87, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[ethyl(nonanoyl)amino]ethanesulfonate is sourced from PubChem (CID 58734885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).