sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate

C22H40NNaO4 — CID 141011992

IUPACsodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C22H41NO4.Na/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;+1/p-1/b10-9-;
InChIKeyBBNMOMXZKKDGTD-KVVVOXFISA-M
MW405.56 g/mol
LogP1.16
Rot. Bonds20

About sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate

sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate (PubChem CID 141011992) has the molecular formula C22H40NNaO4 and a molecular weight of 405.56 g/mol. Its IUPAC name is sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
PubChem CID141011992
Molecular FormulaC22H40NNaO4
Molecular Weight405.56 g/mol
Exact Mass405.29
IUPAC Namesodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCN(CC(=O)[O-])CC(=O)O.[Na+]
InChIInChI=1S/C22H41NO4.Na/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;+1/p-1/b10-9-;
InChIKeyBBNMOMXZKKDGTD-KVVVOXFISA-M
XLogP1.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

disodium;2-[carboxylatomethyl(octadec-9-enyl)amino]acetate
CID 71430810
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676
sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
CID 101285023
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
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
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

Frequently Asked Questions

What is the IUPAC name of sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate?
The IUPAC name of sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate (CID 141011992) is sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate.
What is the SMILES notation for sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate?
The canonical SMILES for sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate is CCCCCCCC/C=C\CCCCCCCCN(CC(=O)[O-])CC(=O)O.[Na+].
What is the InChIKey of sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate?
The InChIKey is BBNMOMXZKKDGTD-KVVVOXFISA-M. The full InChI is InChI=1S/C22H41NO4.Na/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;+1/p-1/b10-9-;.
What are the key properties of sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate?
sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate has a molecular weight of 405.56 g/mol, XLogP of 1.16, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate is sourced from PubChem (CID 141011992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).