sodium 2-[bis[(E)-oct-4-enyl]amino]acetate

C18H32NNaO2 — CID 101313363

IUPACsodium 2-[bis[(E)-oct-4-enyl]amino]acetate
SMILESCCC/C=C/CCCN(CCC/C=C/CCC)CC(=O)[O-].[Na+]
InChIInChI=1S/C18H33NO2.Na/c1-3-5-7-9-11-13-15-19(17-18(20)21)16-14-12-10-8-6-4-2;/h7-10H,3-6,11-17H2,1-2H3,(H,20,21);/q;+1/p-1/b9-7+,10-8+;
InChIKeyDJRIICWKKYJDRP-CXDVKTACSA-M
MW317.45 g/mol
LogP0.32
Rot. Bonds14

About sodium 2-[bis[(E)-oct-4-enyl]amino]acetate

sodium 2-[bis[(E)-oct-4-enyl]amino]acetate (PubChem CID 101313363) has the molecular formula C18H32NNaO2 and a molecular weight of 317.45 g/mol. Its IUPAC name is sodium 2-[bis[(E)-oct-4-enyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[bis[(E)-oct-4-enyl]amino]acetate
PubChem CID101313363
Molecular FormulaC18H32NNaO2
Molecular Weight317.45 g/mol
Exact Mass317.23
IUPAC Namesodium 2-[bis[(E)-oct-4-enyl]amino]acetate
SMILESCCC/C=C/CCCN(CCC/C=C/CCC)CC(=O)[O-].[Na+]
InChIInChI=1S/C18H33NO2.Na/c1-3-5-7-9-11-13-15-19(17-18(20)21)16-14-12-10-8-6-4-2;/h7-10H,3-6,11-17H2,1-2H3,(H,20,21);/q;+1/p-1/b9-7+,10-8+;
InChIKeyDJRIICWKKYJDRP-CXDVKTACSA-M
XLogP0.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 50.32
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)-dodec-8-enyl]amino]acetate
CID 101275710
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
CID 141011992
sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
CID 101285023
disodium bis(2-[dodecyl(propyl)amino]acetate)
CID 173116471
potassium 2-[bis[(E)-2-ethyldec-6-enyl]amino]acetate
CID 101275622
lithium 2-(dioctadecylamino)acetate
CID 101313636
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618

Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis[(E)-oct-4-enyl]amino]acetate?
The IUPAC name of sodium 2-[bis[(E)-oct-4-enyl]amino]acetate (CID 101313363) is sodium 2-[bis[(E)-oct-4-enyl]amino]acetate.
What is the SMILES notation for sodium 2-[bis[(E)-oct-4-enyl]amino]acetate?
The canonical SMILES for sodium 2-[bis[(E)-oct-4-enyl]amino]acetate is CCC/C=C/CCCN(CCC/C=C/CCC)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[bis[(E)-oct-4-enyl]amino]acetate?
The InChIKey is DJRIICWKKYJDRP-CXDVKTACSA-M. The full InChI is InChI=1S/C18H33NO2.Na/c1-3-5-7-9-11-13-15-19(17-18(20)21)16-14-12-10-8-6-4-2;/h7-10H,3-6,11-17H2,1-2H3,(H,20,21);/q;+1/p-1/b9-7+,10-8+;.
What are the key properties of sodium 2-[bis[(E)-oct-4-enyl]amino]acetate?
sodium 2-[bis[(E)-oct-4-enyl]amino]acetate has a molecular weight of 317.45 g/mol, XLogP of 0.32, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis[(E)-oct-4-enyl]amino]acetate is sourced from PubChem (CID 101313363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).