sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate

C22H40NNaO2 — CID 101275644

IUPACsodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate
SMILESCCCCC/C=C/CC(C)N(CC(=O)[O-])C(C)C/C=C/CCCCC.[Na+]
InChIInChI=1S/C22H41NO2.Na/c1-5-7-9-11-13-15-17-20(3)23(19-22(24)25)21(4)18-16-14-12-10-8-6-2;/h13-16,20-21H,5-12,17-19H2,1-4H3,(H,24,25);/q;+1/p-1/b15-13+,16-14+;
InChIKeyHUMMCQXZZOFQIJ-ACJWTMPUSA-M
MW373.56 g/mol
LogP1.87
Rot. Bonds16

About sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate

sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate (PubChem CID 101275644) has the molecular formula C22H40NNaO2 and a molecular weight of 373.56 g/mol. Its IUPAC name is sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate
PubChem CID101275644
Molecular FormulaC22H40NNaO2
Molecular Weight373.56 g/mol
Exact Mass373.30
IUPAC Namesodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate
SMILESCCCCC/C=C/CC(C)N(CC(=O)[O-])C(C)C/C=C/CCCCC.[Na+]
InChIInChI=1S/C22H41NO2.Na/c1-5-7-9-11-13-15-17-20(3)23(19-22(24)25)21(4)18-16-14-12-10-8-6-2;/h13-16,20-21H,5-12,17-19H2,1-4H3,(H,24,25);/q;+1/p-1/b15-13+,16-14+;
InChIKeyHUMMCQXZZOFQIJ-ACJWTMPUSA-M
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
lithium 2-[bis[(E)-2-ethyldec-4-enyl]amino]acetate
CID 101275548
dipotassium;2-oct-2-enylbutanedioate
CID 138395843
dipotassium;2-[(E)-tetradec-2-enyl]butanedioate
CID 6453440
sodium (4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenoate
CID 177254323
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
sodium (Z)-2-hexadecyloctadec-9-enoate
CID 174999007
(E)-2-propan-2-ylnon-4-enoate
CID 90471183
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
CID 141011992
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168

Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate?
The IUPAC name of sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate (CID 101275644) is sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate.
What is the SMILES notation for sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate?
The canonical SMILES for sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate is CCCCC/C=C/CC(C)N(CC(=O)[O-])C(C)C/C=C/CCCCC.[Na+].
What is the InChIKey of sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate?
The InChIKey is HUMMCQXZZOFQIJ-ACJWTMPUSA-M. The full InChI is InChI=1S/C22H41NO2.Na/c1-5-7-9-11-13-15-17-20(3)23(19-22(24)25)21(4)18-16-14-12-10-8-6-2;/h13-16,20-21H,5-12,17-19H2,1-4H3,(H,24,25);/q;+1/p-1/b15-13+,16-14+;.
What are the key properties of sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate?
sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate has a molecular weight of 373.56 g/mol, XLogP of 1.87, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis[(E)-dec-4-en-2-yl]amino]acetate is sourced from PubChem (CID 101275644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).