sodium 2-(dioctadecylamino)propanoate

C39H78NNaO2 — CID 101313754

IUPACsodium 2-(dioctadecylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C39H79NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38(3)39(41)42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h38H,4-37H2,1-3H3,(H,41,42);/q;+1/p-1
InChIKeyFFSFIRNLIIGOLA-UHFFFAOYSA-M
MW616.05 g/mol
LogP8.95
Rot. Bonds36

About sodium 2-(dioctadecylamino)propanoate

sodium 2-(dioctadecylamino)propanoate (PubChem CID 101313754) has the molecular formula C39H78NNaO2 and a molecular weight of 616.05 g/mol. Its IUPAC name is sodium 2-(dioctadecylamino)propanoate.

Molecular Properties

Compound Namesodium 2-(dioctadecylamino)propanoate
PubChem CID101313754
Molecular FormulaC39H78NNaO2
Molecular Weight616.05 g/mol
Exact Mass615.59
IUPAC Namesodium 2-(dioctadecylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C39H79NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38(3)39(41)42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h38H,4-37H2,1-3H3,(H,41,42);/q;+1/p-1
InChIKeyFFSFIRNLIIGOLA-UHFFFAOYSA-M
XLogP8.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.05
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[di(icosyl)amino]propanoate
CID 101313774
sodium 2-(didecylamino)propanoate
CID 101313681
sodium 2-[di(undecyl)amino]propanoate
CID 101313689
calcium bis(2-(didecylamino)propanoate)
CID 101313682
(2S)-2-(didecylamino)propanoic acid
CID 54553800
2-[di(undecyl)amino]propanoic acid
CID 101313686
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 2-[di(nonyl)amino]butanoate
CID 101313824
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
sodium 2-[bis(oct-7-enyl)amino]propanoate
CID 101313401
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282
sodium 2-[di(docosyl)amino]hexanoate
CID 101314706

Frequently Asked Questions

What is the IUPAC name of sodium 2-(dioctadecylamino)propanoate?
The IUPAC name of sodium 2-(dioctadecylamino)propanoate (CID 101313754) is sodium 2-(dioctadecylamino)propanoate.
What is the SMILES notation for sodium 2-(dioctadecylamino)propanoate?
The canonical SMILES for sodium 2-(dioctadecylamino)propanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(dioctadecylamino)propanoate?
The InChIKey is FFSFIRNLIIGOLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H79NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(38(3)39(41)42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h38H,4-37H2,1-3H3,(H,41,42);/q;+1/p-1.
What are the key properties of sodium 2-(dioctadecylamino)propanoate?
sodium 2-(dioctadecylamino)propanoate has a molecular weight of 616.05 g/mol, XLogP of 8.95, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(dioctadecylamino)propanoate is sourced from PubChem (CID 101313754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).