sodium 3-[di(undecyl)amino]hexanoate

C28H56NNaO2 — CID 101314437

IUPACsodium 3-[di(undecyl)amino]hexanoate
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(CCC)CC(=O)[O-].[Na+]
InChIInChI=1S/C28H57NO2.Na/c1-4-7-9-11-13-15-17-19-21-24-29(27(23-6-3)26-28(30)31)25-22-20-18-16-14-12-10-8-5-2;/h27H,4-26H2,1-3H3,(H,30,31);/q;+1/p-1
InChIKeyOZXPBHUVZDZEMG-UHFFFAOYSA-M
MW461.75 g/mol
LogP4.66
Rot. Bonds25

About sodium 3-[di(undecyl)amino]hexanoate

sodium 3-[di(undecyl)amino]hexanoate (PubChem CID 101314437) has the molecular formula C28H56NNaO2 and a molecular weight of 461.75 g/mol. Its IUPAC name is sodium 3-[di(undecyl)amino]hexanoate.

Molecular Properties

Compound Namesodium 3-[di(undecyl)amino]hexanoate
PubChem CID101314437
Molecular FormulaC28H56NNaO2
Molecular Weight461.75 g/mol
Exact Mass461.42
IUPAC Namesodium 3-[di(undecyl)amino]hexanoate
SMILESCCCCCCCCCCCN(CCCCCCCCCCC)C(CCC)CC(=O)[O-].[Na+]
InChIInChI=1S/C28H57NO2.Na/c1-4-7-9-11-13-15-17-19-21-24-29(27(23-6-3)26-28(30)31)25-22-20-18-16-14-12-10-8-5-2;/h27H,4-26H2,1-3H3,(H,30,31);/q;+1/p-1
InChIKeyOZXPBHUVZDZEMG-UHFFFAOYSA-M
XLogP4.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.75
LogP ≤ 54.66
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

calcium bis(3-[di(tridecyl)amino]hexanoate)
CID 101314487
sodium 3-(didecylamino)pentanoate
CID 101314087
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
sodium 4-[di(nonyl)amino]heptanoate
CID 101314791
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
3-(didecylamino)hexanoic acid
CID 101314409
3-[di(tricosyl)amino]hexanoic acid
CID 101314733
sodium 6-(dioctylamino)nonanoate
CID 101313592
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 2-[di(icosyl)amino]pentanoate
CID 101314282

Frequently Asked Questions

What is the IUPAC name of sodium 3-[di(undecyl)amino]hexanoate?
The IUPAC name of sodium 3-[di(undecyl)amino]hexanoate (CID 101314437) is sodium 3-[di(undecyl)amino]hexanoate.
What is the SMILES notation for sodium 3-[di(undecyl)amino]hexanoate?
The canonical SMILES for sodium 3-[di(undecyl)amino]hexanoate is CCCCCCCCCCCN(CCCCCCCCCCC)C(CCC)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[di(undecyl)amino]hexanoate?
The InChIKey is OZXPBHUVZDZEMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H57NO2.Na/c1-4-7-9-11-13-15-17-19-21-24-29(27(23-6-3)26-28(30)31)25-22-20-18-16-14-12-10-8-5-2;/h27H,4-26H2,1-3H3,(H,30,31);/q;+1/p-1.
What are the key properties of sodium 3-[di(undecyl)amino]hexanoate?
sodium 3-[di(undecyl)amino]hexanoate has a molecular weight of 461.75 g/mol, XLogP of 4.66, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[di(undecyl)amino]hexanoate is sourced from PubChem (CID 101314437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).