potassium 3-[di(icosyl)amino]pentanoate

C45H90KNO2 — CID 101314286

IUPACpotassium 3-[di(icosyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(CC)CC(=O)[O-].[K+]
InChIInChI=1S/C45H91NO2.K/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(44(6-3)43-45(47)48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h44H,4-43H2,1-3H3,(H,47,48);/q;+1/p-1
InChIKeyYPGOEYDMEKYHKS-UHFFFAOYSA-M
MW716.32 g/mol
LogP11.29
Rot. Bonds42

About potassium 3-[di(icosyl)amino]pentanoate

potassium 3-[di(icosyl)amino]pentanoate (PubChem CID 101314286) has the molecular formula C45H90KNO2 and a molecular weight of 716.32 g/mol. Its IUPAC name is potassium 3-[di(icosyl)amino]pentanoate.

Molecular Properties

Compound Namepotassium 3-[di(icosyl)amino]pentanoate
PubChem CID101314286
Molecular FormulaC45H90KNO2
Molecular Weight716.32 g/mol
Exact Mass715.66
IUPAC Namepotassium 3-[di(icosyl)amino]pentanoate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(CC)CC(=O)[O-].[K+]
InChIInChI=1S/C45H91NO2.K/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(44(6-3)43-45(47)48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h44H,4-43H2,1-3H3,(H,47,48);/q;+1/p-1
InChIKeyYPGOEYDMEKYHKS-UHFFFAOYSA-M
XLogP11.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.32
LogP ≤ 511.29
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
sodium 3-[di(heptadecyl)amino]pentanoate
CID 101314227
sodium 3-[di(undecyl)amino]hexanoate
CID 101314437
calcium bis(3-[di(tridecyl)amino]hexanoate)
CID 101314487
potassium 4-[di(tetracosyl)amino]hexanoate
CID 101314765
potassium 3-[di(tetradecyl)amino]butanoate
CID 101313901
potassium 3-(dioctadecylamino)butanoate
CID 101313961
potassium 3-[di(pentadecyl)amino]butanoate
CID 101313916
sodium 4-(didecylamino)hexanoate
CID 101314417
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

Frequently Asked Questions

What is the IUPAC name of potassium 3-[di(icosyl)amino]pentanoate?
The IUPAC name of potassium 3-[di(icosyl)amino]pentanoate (CID 101314286) is potassium 3-[di(icosyl)amino]pentanoate.
What is the SMILES notation for potassium 3-[di(icosyl)amino]pentanoate?
The canonical SMILES for potassium 3-[di(icosyl)amino]pentanoate is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(CC)CC(=O)[O-].[K+].
What is the InChIKey of potassium 3-[di(icosyl)amino]pentanoate?
The InChIKey is YPGOEYDMEKYHKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H91NO2.K/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(44(6-3)43-45(47)48)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2;/h44H,4-43H2,1-3H3,(H,47,48);/q;+1/p-1.
What are the key properties of potassium 3-[di(icosyl)amino]pentanoate?
potassium 3-[di(icosyl)amino]pentanoate has a molecular weight of 716.32 g/mol, XLogP of 11.29, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[di(icosyl)amino]pentanoate is sourced from PubChem (CID 101314286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).