sodium 5-[di(pentadecyl)amino]hexanoate

C36H72NNaO2 — CID 101314546

IUPACsodium 5-[di(pentadecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(C)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C36H73NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-37(35(3)31-30-32-36(38)39)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h35H,4-34H2,1-3H3,(H,38,39);/q;+1/p-1
InChIKeyKPBJOMBKTIJUHS-UHFFFAOYSA-M
MW573.97 g/mol
LogP7.78
Rot. Bonds33

About sodium 5-[di(pentadecyl)amino]hexanoate

sodium 5-[di(pentadecyl)amino]hexanoate (PubChem CID 101314546) has the molecular formula C36H72NNaO2 and a molecular weight of 573.97 g/mol. Its IUPAC name is sodium 5-[di(pentadecyl)amino]hexanoate.

Molecular Properties

Compound Namesodium 5-[di(pentadecyl)amino]hexanoate
PubChem CID101314546
Molecular FormulaC36H72NNaO2
Molecular Weight573.97 g/mol
Exact Mass573.55
IUPAC Namesodium 5-[di(pentadecyl)amino]hexanoate
SMILESCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(C)CCCC(=O)[O-].[Na+]
InChIInChI=1S/C36H73NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-37(35(3)31-30-32-36(38)39)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h35H,4-34H2,1-3H3,(H,38,39);/q;+1/p-1
InChIKeyKPBJOMBKTIJUHS-UHFFFAOYSA-M
XLogP7.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.97
LogP ≤ 57.78
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

lithium 4-[di(nonadecyl)amino]pentanoate
CID 101314270
lithium 4-(didodecylamino)pentanoate
CID 101314130
calcium bis(4-(didodecylamino)pentanoate)
CID 101314133
lithium 4-[di(nonyl)amino]pentanoate
CID 101314070
5-[di(tridecyl)amino]hexanoic acid
CID 101314493
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
sodium 6-(dioctylamino)nonanoate
CID 101313592
sodium 4-[di(nonyl)amino]heptanoate
CID 101314791
sodium 4-(didecylamino)hexanoate
CID 101314417
sodium 4-(dioctylamino)hexanoate
CID 101313492
4-[di(henicosyl)amino]pentanoic acid
CID 101314309

Frequently Asked Questions

What is the IUPAC name of sodium 5-[di(pentadecyl)amino]hexanoate?
The IUPAC name of sodium 5-[di(pentadecyl)amino]hexanoate (CID 101314546) is sodium 5-[di(pentadecyl)amino]hexanoate.
What is the SMILES notation for sodium 5-[di(pentadecyl)amino]hexanoate?
The canonical SMILES for sodium 5-[di(pentadecyl)amino]hexanoate is CCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCC)C(C)CCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 5-[di(pentadecyl)amino]hexanoate?
The InChIKey is KPBJOMBKTIJUHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H73NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33-37(35(3)31-30-32-36(38)39)34-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h35H,4-34H2,1-3H3,(H,38,39);/q;+1/p-1.
What are the key properties of sodium 5-[di(pentadecyl)amino]hexanoate?
sodium 5-[di(pentadecyl)amino]hexanoate has a molecular weight of 573.97 g/mol, XLogP of 7.78, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[di(pentadecyl)amino]hexanoate is sourced from PubChem (CID 101314546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).