disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate

C26H48N2Na2O6 — CID 76967429

IUPACdisodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCN(CCOCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H50N2O6.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27-18-19-28(22-25(30)31)20-21-34-23-26(32)33;;/h2-23H2,1H3,(H,27,29)(H,30,31)(H,32,33);;/q;2*+1/p-2
InChIKeyYFDUXRQUPLONDL-UHFFFAOYSA-L
MW530.66 g/mol
LogP-3.81
Rot. Bonds26

About disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate

disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate (PubChem CID 76967429) has the molecular formula C26H48N2Na2O6 and a molecular weight of 530.66 g/mol. Its IUPAC name is disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate.

Molecular Properties

Compound Namedisodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate
PubChem CID76967429
Molecular FormulaC26H48N2Na2O6
Molecular Weight530.66 g/mol
Exact Mass530.33
IUPAC Namedisodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCN(CCOCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H50N2O6.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27-18-19-28(22-25(30)31)20-21-34-23-26(32)33;;/h2-23H2,1H3,(H,27,29)(H,30,31)(H,32,33);;/q;2*+1/p-2
InChIKeyYFDUXRQUPLONDL-UHFFFAOYSA-L
XLogP-3.81
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 5-3.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate?
The IUPAC name of disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate (CID 76967429) is disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate.
What is the SMILES notation for disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate?
The canonical SMILES for disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate is CCCCCCCCCCCCCCCCCC(=O)NCCN(CCOCC(=O)[O-])CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate?
The InChIKey is YFDUXRQUPLONDL-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H50N2O6.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27-18-19-28(22-25(30)31)20-21-34-23-26(32)33;;/h2-23H2,1H3,(H,27,29)(H,30,31)(H,32,33);;/q;2*+1/p-2.
What are the key properties of disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate?
disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate has a molecular weight of 530.66 g/mol, XLogP of -3.81, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[2-(carboxylatomethoxy)ethyl-[2-(octadecanoylamino)ethyl]amino]acetate is sourced from PubChem (CID 76967429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).