sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate

C18H34NNaO4 — CID 23675351

IUPACsodium 3-[2-carboxyethyl(dodecyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]
InChIInChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyLLKGTXLYJMUQJX-UHFFFAOYSA-M
MW351.46 g/mol
LogP-0.17
Rot. Bonds17

About sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate

sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate (PubChem CID 23675351) has the molecular formula C18H34NNaO4 and a molecular weight of 351.46 g/mol. Its IUPAC name is sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[2-carboxyethyl(dodecyl)amino]propanoate
PubChem CID23675351
Molecular FormulaC18H34NNaO4
Molecular Weight351.46 g/mol
Exact Mass351.24
IUPAC Namesodium 3-[2-carboxyethyl(dodecyl)amino]propanoate
SMILESCCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+]
InChIInChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);/q;+1/p-1
InChIKeyLLKGTXLYJMUQJX-UHFFFAOYSA-M
XLogP-0.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate?
The IUPAC name of sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate (CID 23675351) is sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate.
What is the SMILES notation for sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate?
The canonical SMILES for sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate is CCCCCCCCCCCCN(CCC(=O)[O-])CCC(=O)O.[Na+].
What is the InChIKey of sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate?
The InChIKey is LLKGTXLYJMUQJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H35NO4.Na/c1-2-3-4-5-6-7-8-9-10-11-14-19(15-12-17(20)21)16-13-18(22)23;/h2-16H2,1H3,(H,20,21)(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate?
sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate has a molecular weight of 351.46 g/mol, XLogP of -0.17, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-carboxyethyl(dodecyl)amino]propanoate is sourced from PubChem (CID 23675351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).