sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate

C24H45N2NaO4 — CID 57356269

IUPACsodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H46N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30;/h9-10,27H,2-8,11-22H2,1H3,(H,25,28)(H,29,30);/q;+1/p-1
InChIKeyIPYKAMBNXWKFTC-UHFFFAOYSA-M
MW448.62 g/mol
LogP0.19
Rot. Bonds22

About sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate

sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate (PubChem CID 57356269) has the molecular formula C24H45N2NaO4 and a molecular weight of 448.62 g/mol. Its IUPAC name is sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate.

Molecular Properties

Compound Namesodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
PubChem CID57356269
Molecular FormulaC24H45N2NaO4
Molecular Weight448.62 g/mol
Exact Mass448.33
IUPAC Namesodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(=O)[O-].[Na+]
InChIInChI=1S/C24H46N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30;/h9-10,27H,2-8,11-22H2,1H3,(H,25,28)(H,29,30);/q;+1/p-1
InChIKeyIPYKAMBNXWKFTC-UHFFFAOYSA-M
XLogP0.19
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.62
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-[2-hydroxyethyl-[2-(octadecanoylamino)ethyl]amino]acetate
CID 23668680
sodium 2-[2-hydroxyethyl-[2-(undecanoylamino)ethyl]amino]acetate
CID 141154076
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
sodium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
CID 22359060
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
sodium;2-[2-(hexadecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173090653
azanium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
CID 23173744
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonate
CID 23668643
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
CID 53432490
potassium;2-[bis(2-hydroxyethyl)amino]ethanol;(Z)-octadec-9-enoate
CID 174521265
(E)-N-[2-[2-hydroxyethyl(octyl)amino]ethyl]oct-4-enamide
CID 102117853

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate?
The IUPAC name of sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate (CID 57356269) is sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate.
What is the SMILES notation for sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate?
The canonical SMILES for sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate is CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate?
The InChIKey is IPYKAMBNXWKFTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H46N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)25-18-19-26(20-21-27)22-24(29)30;/h9-10,27H,2-8,11-22H2,1H3,(H,25,28)(H,29,30);/q;+1/p-1.
What are the key properties of sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate?
sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate has a molecular weight of 448.62 g/mol, XLogP of 0.19, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate is sourced from PubChem (CID 57356269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).