disodium bis(2-(octadecanoylamino)acetate)

C40H76N2Na2O6 — CID 141447181

IUPACdisodium bis(2-(octadecanoylamino)acetate)
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C20H39NO3.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;;/h2*2-18H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2
InChIKeyMWQBMDVBVDJOBW-UHFFFAOYSA-L
MW727.04 g/mol
LogP2.24
Rot. Bonds36

About disodium bis(2-(octadecanoylamino)acetate)

disodium bis(2-(octadecanoylamino)acetate) (PubChem CID 141447181) has the molecular formula C40H76N2Na2O6 and a molecular weight of 727.04 g/mol. Its IUPAC name is disodium bis(2-(octadecanoylamino)acetate).

Molecular Properties

Compound Namedisodium bis(2-(octadecanoylamino)acetate)
PubChem CID141447181
Molecular FormulaC40H76N2Na2O6
Molecular Weight727.04 g/mol
Exact Mass726.55
IUPAC Namedisodium bis(2-(octadecanoylamino)acetate)
SMILESCCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C20H39NO3.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;;/h2*2-18H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2
InChIKeyMWQBMDVBVDJOBW-UHFFFAOYSA-L
XLogP2.24
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.04
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(decanoylamino)acetate
CID 23716190
copper bis(2-(octanoylamino)acetate)
CID 88618270
magnesium bis(2-(dodecanoylamino)acetate)
CID 140975792
sodium;2-(hexadecanoylamino)acetic acid;hydride
CID 173207705
N-(hydroxymethyl)henicosanamide
CID 102116485
zinc bis(2-(butanoylamino)acetate)
CID 157281731
calcium bis(3-(hexadecanoylamino)propanoate)
CID 139890538
sodium;hydride;methyl 2-(dodecanoylamino)acetate
CID 175291448
N-[(octadecanoylamino)methyl]tetracosanamide
CID 123600092
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407

Frequently Asked Questions

What is the IUPAC name of disodium bis(2-(octadecanoylamino)acetate)?
The IUPAC name of disodium bis(2-(octadecanoylamino)acetate) (CID 141447181) is disodium bis(2-(octadecanoylamino)acetate).
What is the SMILES notation for disodium bis(2-(octadecanoylamino)acetate)?
The canonical SMILES for disodium bis(2-(octadecanoylamino)acetate) is CCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)NCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(2-(octadecanoylamino)acetate)?
The InChIKey is MWQBMDVBVDJOBW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H39NO3.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24;;/h2*2-18H2,1H3,(H,21,22)(H,23,24);;/q;;2*+1/p-2.
What are the key properties of disodium bis(2-(octadecanoylamino)acetate)?
disodium bis(2-(octadecanoylamino)acetate) has a molecular weight of 727.04 g/mol, XLogP of 2.24, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(2-(octadecanoylamino)acetate) is sourced from PubChem (CID 141447181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).