sodium 2-[di(icosyl)amino]propanoate

C43H86NNaO2 — CID 101313774

IUPACsodium 2-[di(icosyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C43H87NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(42(3)43(45)46)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3,(H,45,46);/q;+1/p-1
InChIKeyMPNPLDBKXZIAHY-UHFFFAOYSA-M
MW672.16 g/mol
LogP10.51
Rot. Bonds40

About sodium 2-[di(icosyl)amino]propanoate

sodium 2-[di(icosyl)amino]propanoate (PubChem CID 101313774) has the molecular formula C43H86NNaO2 and a molecular weight of 672.16 g/mol. Its IUPAC name is sodium 2-[di(icosyl)amino]propanoate.

Molecular Properties

Compound Namesodium 2-[di(icosyl)amino]propanoate
PubChem CID101313774
Molecular FormulaC43H86NNaO2
Molecular Weight672.16 g/mol
Exact Mass671.66
IUPAC Namesodium 2-[di(icosyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C43H87NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(42(3)43(45)46)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3,(H,45,46);/q;+1/p-1
InChIKeyMPNPLDBKXZIAHY-UHFFFAOYSA-M
XLogP10.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.16
LogP ≤ 510.51
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 2-(didecylamino)propanoate
CID 101313681
sodium 2-[di(undecyl)amino]propanoate
CID 101313689
sodium 2-(dioctadecylamino)propanoate
CID 101313754
calcium bis(2-(didecylamino)propanoate)
CID 101313682
(2S)-2-(didecylamino)propanoic acid
CID 54553800
2-[di(undecyl)amino]propanoic acid
CID 101313686
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 2-[di(nonyl)amino]butanoate
CID 101313824
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
sodium 2-[bis(oct-7-enyl)amino]propanoate
CID 101313401
sodium 2-(didecylamino)heptanoate
CID 101314811
sodium 2-[di(tetradecyl)amino]hexanoate
CID 101314506

Frequently Asked Questions

What is the IUPAC name of sodium 2-[di(icosyl)amino]propanoate?
The IUPAC name of sodium 2-[di(icosyl)amino]propanoate (CID 101313774) is sodium 2-[di(icosyl)amino]propanoate.
What is the SMILES notation for sodium 2-[di(icosyl)amino]propanoate?
The canonical SMILES for sodium 2-[di(icosyl)amino]propanoate is CCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCCC)C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[di(icosyl)amino]propanoate?
The InChIKey is MPNPLDBKXZIAHY-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H87NO2.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-44(42(3)43(45)46)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h42H,4-41H2,1-3H3,(H,45,46);/q;+1/p-1.
What are the key properties of sodium 2-[di(icosyl)amino]propanoate?
sodium 2-[di(icosyl)amino]propanoate has a molecular weight of 672.16 g/mol, XLogP of 10.51, 40 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[di(icosyl)amino]propanoate is sourced from PubChem (CID 101313774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).