sodium 4-(dioctylamino)hexanoate

C22H44NNaO2 — CID 101313492

IUPACsodium 4-(dioctylamino)hexanoate
SMILESCCCCCCCCN(CCCCCCCC)C(CC)CCC(=O)[O-].[Na+]
InChIInChI=1S/C22H45NO2.Na/c1-4-7-9-11-13-15-19-23(20-16-14-12-10-8-5-2)21(6-3)17-18-22(24)25;/h21H,4-20H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyIPTUOPHOCJAWTD-UHFFFAOYSA-M
MW377.59 g/mol
LogP2.32
Rot. Bonds19

About sodium 4-(dioctylamino)hexanoate

sodium 4-(dioctylamino)hexanoate (PubChem CID 101313492) has the molecular formula C22H44NNaO2 and a molecular weight of 377.59 g/mol. Its IUPAC name is sodium 4-(dioctylamino)hexanoate.

Molecular Properties

Compound Namesodium 4-(dioctylamino)hexanoate
PubChem CID101313492
Molecular FormulaC22H44NNaO2
Molecular Weight377.59 g/mol
Exact Mass377.33
IUPAC Namesodium 4-(dioctylamino)hexanoate
SMILESCCCCCCCCN(CCCCCCCC)C(CC)CCC(=O)[O-].[Na+]
InChIInChI=1S/C22H45NO2.Na/c1-4-7-9-11-13-15-19-23(20-16-14-12-10-8-5-2)21(6-3)17-18-22(24)25;/h21H,4-20H2,1-3H3,(H,24,25);/q;+1/p-1
InChIKeyIPTUOPHOCJAWTD-UHFFFAOYSA-M
XLogP2.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.59
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 4-(dioctylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-(didecylamino)hexanoate
CID 101314417
potassium 4-[di(tetracosyl)amino]hexanoate
CID 101314765
calcium bis(4-[di(tricosyl)amino]hexanoate)
CID 101314742
calcium bis(4-[di(tetradecyl)amino]hexanoate)
CID 101314517
lithium 4-[di(tridecyl)amino]hexanoate
CID 101314489
sodium 4-[di(nonyl)amino]heptanoate
CID 101314791
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789
sodium 3-(didecylamino)pentanoate
CID 101314087
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
sodium 6-(dioctylamino)nonanoate
CID 101313592
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
calcium bis(4-(didodecylamino)pentanoate)
CID 101314133

Frequently Asked Questions

What is the IUPAC name of sodium 4-(dioctylamino)hexanoate?
The IUPAC name of sodium 4-(dioctylamino)hexanoate (CID 101313492) is sodium 4-(dioctylamino)hexanoate.
What is the SMILES notation for sodium 4-(dioctylamino)hexanoate?
The canonical SMILES for sodium 4-(dioctylamino)hexanoate is CCCCCCCCN(CCCCCCCC)C(CC)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(dioctylamino)hexanoate?
The InChIKey is IPTUOPHOCJAWTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45NO2.Na/c1-4-7-9-11-13-15-19-23(20-16-14-12-10-8-5-2)21(6-3)17-18-22(24)25;/h21H,4-20H2,1-3H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 4-(dioctylamino)hexanoate?
sodium 4-(dioctylamino)hexanoate has a molecular weight of 377.59 g/mol, XLogP of 2.32, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(dioctylamino)hexanoate is sourced from PubChem (CID 101313492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).