sodium 6-(dioctylamino)nonanoate

C25H50NNaO2 — CID 101313592

IUPACsodium 6-(dioctylamino)nonanoate
SMILESCCCCCCCCN(CCCCCCCC)C(CCC)CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C25H51NO2.Na/c1-4-7-9-11-13-17-22-26(23-18-14-12-10-8-5-2)24(19-6-3)20-15-16-21-25(27)28;/h24H,4-23H2,1-3H3,(H,27,28);/q;+1/p-1
InChIKeyGAJZMJYRNLKVSZ-UHFFFAOYSA-M
MW419.67 g/mol
LogP3.49
Rot. Bonds22

About sodium 6-(dioctylamino)nonanoate

sodium 6-(dioctylamino)nonanoate (PubChem CID 101313592) has the molecular formula C25H50NNaO2 and a molecular weight of 419.67 g/mol. Its IUPAC name is sodium 6-(dioctylamino)nonanoate.

Molecular Properties

Compound Namesodium 6-(dioctylamino)nonanoate
PubChem CID101313592
Molecular FormulaC25H50NNaO2
Molecular Weight419.67 g/mol
Exact Mass419.37
IUPAC Namesodium 6-(dioctylamino)nonanoate
SMILESCCCCCCCCN(CCCCCCCC)C(CCC)CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C25H51NO2.Na/c1-4-7-9-11-13-17-22-26(23-18-14-12-10-8-5-2)24(19-6-3)20-15-16-21-25(27)28;/h24H,4-23H2,1-3H3,(H,27,28);/q;+1/p-1
InChIKeyGAJZMJYRNLKVSZ-UHFFFAOYSA-M
XLogP3.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.67
LogP ≤ 53.49
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 4-[di(nonyl)amino]heptanoate
CID 101314791
lithium 4-[di(nonyl)amino]heptanoate
CID 101314789
sodium 3-[di(undecyl)amino]hexanoate
CID 101314437
sodium 4-(didecylamino)hexanoate
CID 101314417
sodium 4-(dioctylamino)hexanoate
CID 101313492
sodium 5-[di(pentadecyl)amino]hexanoate
CID 101314546
calcium bis(3-[di(tridecyl)amino]hexanoate)
CID 101314487
potassium 4-[di(tetracosyl)amino]hexanoate
CID 101314765
calcium bis(4-[di(tetradecyl)amino]hexanoate)
CID 101314517
lithium 4-[di(tridecyl)amino]hexanoate
CID 101314489
calcium bis(4-[di(tricosyl)amino]hexanoate)
CID 101314742
N,N-dibutyltridecan-4-amine
CID 139649762

Frequently Asked Questions

What is the IUPAC name of sodium 6-(dioctylamino)nonanoate?
The IUPAC name of sodium 6-(dioctylamino)nonanoate (CID 101313592) is sodium 6-(dioctylamino)nonanoate.
What is the SMILES notation for sodium 6-(dioctylamino)nonanoate?
The canonical SMILES for sodium 6-(dioctylamino)nonanoate is CCCCCCCCN(CCCCCCCC)C(CCC)CCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 6-(dioctylamino)nonanoate?
The InChIKey is GAJZMJYRNLKVSZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H51NO2.Na/c1-4-7-9-11-13-17-22-26(23-18-14-12-10-8-5-2)24(19-6-3)20-15-16-21-25(27)28;/h24H,4-23H2,1-3H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 6-(dioctylamino)nonanoate?
sodium 6-(dioctylamino)nonanoate has a molecular weight of 419.67 g/mol, XLogP of 3.49, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-(dioctylamino)nonanoate is sourced from PubChem (CID 101313592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).