disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate

C22H39NNa2O4 — CID 71430810

IUPACdisodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
SMILESCCCCCCCCC=CCCCCCCCCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H41NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)25)20-22(26)27;;/h9-10H,2-8,11-20H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2
InChIKeyAGGDOTGMCZLJKX-UHFFFAOYSA-L
MW427.54 g/mol
LogP-3.17
Rot. Bonds20

About disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate

disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate (PubChem CID 71430810) has the molecular formula C22H39NNa2O4 and a molecular weight of 427.54 g/mol. Its IUPAC name is disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate.

Molecular Properties

Compound Namedisodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
PubChem CID71430810
Molecular FormulaC22H39NNa2O4
Molecular Weight427.54 g/mol
Exact Mass427.27
IUPAC Namedisodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
SMILESCCCCCCCCC=CCCCCCCCCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H41NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)25)20-22(26)27;;/h9-10H,2-8,11-20H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2
InChIKeyAGGDOTGMCZLJKX-UHFFFAOYSA-L
XLogP-3.17
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 5-3.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
CID 141011992
sodium 2-[bis[(E)-dodec-8-enyl]amino]acetate
CID 101275710
lithium 2-[bis[(E)-undec-4-enyl]amino]acetate
CID 101275531
2-[carboxylatomethyl(hexadecyl)amino]acetate
CID 59297428
sodium 2-[bis[(E)-oct-4-enyl]amino]acetate
CID 101313363
disodium bis(2-[dodecyl(propyl)amino]acetate)
CID 173116471
lithium 2-[di(tridecyl)amino]acetate
CID 101313614
lithium 2-[di(tetradecyl)amino]acetate
CID 101313618
lithium 2-(dioctadecylamino)acetate
CID 101313636
potassium 2-[di(tridecyl)amino]acetate
CID 101313616
sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
CID 101285023

Frequently Asked Questions

What is the IUPAC name of disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate?
The IUPAC name of disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate (CID 71430810) is disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate.
What is the SMILES notation for disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate?
The canonical SMILES for disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate is CCCCCCCCC=CCCCCCCCCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate?
The InChIKey is AGGDOTGMCZLJKX-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H41NO4.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-21(24)25)20-22(26)27;;/h9-10H,2-8,11-20H2,1H3,(H,24,25)(H,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate?
disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate has a molecular weight of 427.54 g/mol, XLogP of -3.17, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate is sourced from PubChem (CID 71430810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).