sodium 3-[di(pentadecyl)amino]butanoate

C34H68NNaO2 — CID 101313917

IUPACsodium 3-[di(pentadecyl)amino]butanoate
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C34H69NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(33(3)32-34(36)37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h33H,4-32H2,1-3H3,(H,36,37);/q;+1/p-1
InChIKeyYYFBXOCMFXRXHA-UHFFFAOYSA-M
MW545.91 g/mol
LogP7.00
Rot. Bonds31

About sodium 3-[di(pentadecyl)amino]butanoate

sodium 3-[di(pentadecyl)amino]butanoate (PubChem CID 101313917) has the molecular formula C34H68NNaO2 and a molecular weight of 545.91 g/mol. Its IUPAC name is sodium 3-[di(pentadecyl)amino]butanoate.

Molecular Properties

Compound Namesodium 3-[di(pentadecyl)amino]butanoate
PubChem CID101313917
Molecular FormulaC34H68NNaO2
Molecular Weight545.91 g/mol
Exact Mass545.51
IUPAC Namesodium 3-[di(pentadecyl)amino]butanoate
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C34H69NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(33(3)32-34(36)37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h33H,4-32H2,1-3H3,(H,36,37);/q;+1/p-1
InChIKeyYYFBXOCMFXRXHA-UHFFFAOYSA-M
XLogP7.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 57.00
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 3-(dioctylamino)butanoate
CID 101313453
potassium 3-[di(tetradecyl)amino]butanoate
CID 101313901
potassium 3-(dioctadecylamino)butanoate
CID 101313961
potassium 3-[di(pentadecyl)amino]butanoate
CID 101313916
calcium bis(3-[di(tricosyl)amino]butanoate)
CID 101314038
sodium 3-(didecylamino)pentanoate
CID 101314087
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
sodium 5-[di(pentadecyl)amino]hexanoate
CID 101314546
sodium 3-[di(undecyl)amino]hexanoate
CID 101314437
sodium 2-(didecylamino)propanoate
CID 101313681

Frequently Asked Questions

What is the IUPAC name of sodium 3-[di(pentadecyl)amino]butanoate?
The IUPAC name of sodium 3-[di(pentadecyl)amino]butanoate (CID 101313917) is sodium 3-[di(pentadecyl)amino]butanoate.
What is the SMILES notation for sodium 3-[di(pentadecyl)amino]butanoate?
The canonical SMILES for sodium 3-[di(pentadecyl)amino]butanoate is CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[di(pentadecyl)amino]butanoate?
The InChIKey is YYFBXOCMFXRXHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H69NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-35(33(3)32-34(36)37)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h33H,4-32H2,1-3H3,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 3-[di(pentadecyl)amino]butanoate?
sodium 3-[di(pentadecyl)amino]butanoate has a molecular weight of 545.91 g/mol, XLogP of 7.00, 31 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[di(pentadecyl)amino]butanoate is sourced from PubChem (CID 101313917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).