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

C21H38NNaO3 — CID 23665642

IUPACsodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1/b11-10-;
InChIKeyVLKIFCBXANYYCK-GMFCBQQYSA-M
MW375.53 g/mol
LogP1.24
Rot. Bonds17

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

sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate (PubChem CID 23665642) has the molecular formula C21H38NNaO3 and a molecular weight of 375.53 g/mol. Its IUPAC name is sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate
PubChem CID23665642
Molecular FormulaC21H38NNaO3
Molecular Weight375.53 g/mol
Exact Mass375.27
IUPAC Namesodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1/b11-10-;
InChIKeyVLKIFCBXANYYCK-GMFCBQQYSA-M
XLogP1.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 51.24
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

N-Oleoylglycine
CID 6436908
Oleoyl Sarcosine
CID 6912870
N-Linoleoyl glycine
CID 6433346
(Z)-N-methyl-N-(1-oxo-9-octadecenyl)glycine, compound with 2,2',2''-nitrilotri(ethanol) (1:1)
CID 6436478
Oleamidopropyl Betaine
CID 6436555
carboxymethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium hydroxide
CID 20838693
Glycine, N-methyl-N-(1-oxo-9-octadecen-1-yl)-, sodium salt (1:1)
CID 23675452
1-propanaminium, n-(carboxymethyl)-n,n-dimethyl-3-(((13z)-1-oxo-13-docosen-1-yl)amino)-, inner salt
CID 76962055
9-Octadecenamide, N,N-dibutyl-, (9Z)-
CID 6436342
Glycine, N-methyl-N-(9Z)-9-octadecen-1-yl-, sodium salt (1:1)
CID 23678801
N-linolenoylglycine
CID 11515538
2-[methyl-[(E)-octadec-9-enoyl]amino]acetic acid
CID 5879967

Frequently Asked Questions

What is the IUPAC name of sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate?
The IUPAC name of sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate (CID 23665642) is sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate.
What is the SMILES notation for sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate?
The canonical SMILES for sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate?
The InChIKey is VLKIFCBXANYYCK-GMFCBQQYSA-M. The full InChI is InChI=1S/C21H39NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);/q;+1/p-1/b11-10-;.
What are the key properties of sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate?
sodium 2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate has a molecular weight of 375.53 g/mol, XLogP of 1.24, 17 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-enoyl]amino]acetate is sourced from PubChem (CID 23665642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).