sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate

C22H44NNaO3 — CID 23695333

IUPACsodium 2-[2-hydroxyethyl(octadecyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCO)CC(=O)[O-].[Na+]
InChIInChI=1S/C22H45NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-20-24)21-22(25)26;/h24H,2-21H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyDEJFKZOYBGANEG-UHFFFAOYSA-M
MW393.59 g/mol
LogP1.30
Rot. Bonds21

About sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate

sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate (PubChem CID 23695333) has the molecular formula C22H44NNaO3 and a molecular weight of 393.59 g/mol. Its IUPAC name is sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate.

Molecular Properties

Compound Namesodium 2-[2-hydroxyethyl(octadecyl)amino]acetate
PubChem CID23695333
Molecular FormulaC22H44NNaO3
Molecular Weight393.59 g/mol
Exact Mass393.32
IUPAC Namesodium 2-[2-hydroxyethyl(octadecyl)amino]acetate
SMILESCCCCCCCCCCCCCCCCCCN(CCO)CC(=O)[O-].[Na+]
InChIInChI=1S/C22H45NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-20-24)21-22(25)26;/h24H,2-21H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyDEJFKZOYBGANEG-UHFFFAOYSA-M
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.59
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Lauryldimethylbetaine
CID 4292413
empigen BB
CID 12687
Stearylbetaine
CID 101868
Myristyl Betaine
CID 64672
n-(carboxymethyl)-n,n-dimethyl-1-hexadecanaminium hydroxide, inner salt
CID 93554
Behenyl Betaine
CID 21149403
Lauryl sarcosine sodium
CID 23691688
1-octadecanaminium, n-(carboxymethyl)-n,n-bis(2-hydroxyethyl)-, inner salt
CID 90380
N-Dodecyl-N-methylglycine
CID 61426
N-(Carboxymethyl)-N,N-dimethylhexadecan-1-aminium chloride
CID 21069695
(carboxymethyl)dodecyldimethylammonium chloride, sodium salt
CID 12686
1-decanaminium, n-decyl-n-(2-hydroxyethyl)-n-methyl-, propanoate (salt)
CID 13391427

Frequently Asked Questions

What is the IUPAC name of sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate?
The IUPAC name of sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate (CID 23695333) is sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate.
What is the SMILES notation for sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate?
The canonical SMILES for sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate is CCCCCCCCCCCCCCCCCCN(CCO)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate?
The InChIKey is DEJFKZOYBGANEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H45NO3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(19-20-24)21-22(25)26;/h24H,2-21H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate?
sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate has a molecular weight of 393.59 g/mol, XLogP of 1.30, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[2-hydroxyethyl(octadecyl)amino]acetate is sourced from PubChem (CID 23695333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).