sodium 3-[di(heptadecyl)amino]pentanoate

C39H78NNaO2 — CID 101314227

IUPACsodium 3-[di(heptadecyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)C(CC)CC(=O)[O-].[Na+]
InChIInChI=1S/C39H79NO2.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(6-3)37-39(41)42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h38H,4-37H2,1-3H3,(H,41,42);/q;+1/p-1
InChIKeyYSIZPIMJHIJAPB-UHFFFAOYSA-M
MW616.05 g/mol
LogP8.95
Rot. Bonds36

About sodium 3-[di(heptadecyl)amino]pentanoate

sodium 3-[di(heptadecyl)amino]pentanoate (PubChem CID 101314227) has the molecular formula C39H78NNaO2 and a molecular weight of 616.05 g/mol. Its IUPAC name is sodium 3-[di(heptadecyl)amino]pentanoate.

Molecular Properties

Compound Namesodium 3-[di(heptadecyl)amino]pentanoate
PubChem CID101314227
Molecular FormulaC39H78NNaO2
Molecular Weight616.05 g/mol
Exact Mass615.59
IUPAC Namesodium 3-[di(heptadecyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)C(CC)CC(=O)[O-].[Na+]
InChIInChI=1S/C39H79NO2.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(6-3)37-39(41)42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h38H,4-37H2,1-3H3,(H,41,42);/q;+1/p-1
InChIKeyYSIZPIMJHIJAPB-UHFFFAOYSA-M
XLogP8.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.05
LogP ≤ 58.95
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-(didecylamino)pentanoate
CID 101314087
potassium 3-[di(icosyl)amino]pentanoate
CID 101314286
sodium 3-[di(undecyl)amino]hexanoate
CID 101314437
calcium bis(3-[di(tridecyl)amino]hexanoate)
CID 101314487
sodium 4-(didecylamino)hexanoate
CID 101314417
sodium 4-(dioctylamino)hexanoate
CID 101313492
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
calcium bis(4-[di(tricosyl)amino]hexanoate)
CID 101314742
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

Frequently Asked Questions

What is the IUPAC name of sodium 3-[di(heptadecyl)amino]pentanoate?
The IUPAC name of sodium 3-[di(heptadecyl)amino]pentanoate (CID 101314227) is sodium 3-[di(heptadecyl)amino]pentanoate.
What is the SMILES notation for sodium 3-[di(heptadecyl)amino]pentanoate?
The canonical SMILES for sodium 3-[di(heptadecyl)amino]pentanoate is CCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCC)C(CC)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[di(heptadecyl)amino]pentanoate?
The InChIKey is YSIZPIMJHIJAPB-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H79NO2.Na/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(6-3)37-39(41)42)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h38H,4-37H2,1-3H3,(H,41,42);/q;+1/p-1.
What are the key properties of sodium 3-[di(heptadecyl)amino]pentanoate?
sodium 3-[di(heptadecyl)amino]pentanoate has a molecular weight of 616.05 g/mol, XLogP of 8.95, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[di(heptadecyl)amino]pentanoate is sourced from PubChem (CID 101314227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).