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

C21H40NNaO2 — CID 23678801

IUPACsodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21(23)24;/h10-11H,3-9,12-20H2,1-2H3,(H,23,24);/q;+1/p-1/b11-10-;
InChIKeyCRUUTKINBOXHMH-GMFCBQQYSA-M
MW361.55 g/mol
LogP1.71
Rot. Bonds18

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

sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate (PubChem CID 23678801) has the molecular formula C21H40NNaO2 and a molecular weight of 361.55 g/mol. Its IUPAC name is sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate
PubChem CID23678801
Molecular FormulaC21H40NNaO2
Molecular Weight361.55 g/mol
Exact Mass361.30
IUPAC Namesodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21(23)24;/h10-11H,3-9,12-20H2,1-2H3,(H,23,24);/q;+1/p-1/b11-10-;
InChIKeyCRUUTKINBOXHMH-GMFCBQQYSA-M
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.55
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
The IUPAC name of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate (CID 23678801) is sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate.
What is the SMILES notation for sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
The canonical SMILES for sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate is CCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
The InChIKey is CRUUTKINBOXHMH-GMFCBQQYSA-M. The full InChI is InChI=1S/C21H41NO2.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21(23)24;/h10-11H,3-9,12-20H2,1-2H3,(H,23,24);/q;+1/p-1/b11-10-;.
What are the key properties of sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate?
sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate has a molecular weight of 361.55 g/mol, XLogP of 1.71, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[methyl-[(Z)-octadec-9-enyl]amino]acetate is sourced from PubChem (CID 23678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).