sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate

C21H40NNaO5 — CID 101279182

IUPACsodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate
SMILESCCCCCCCCCCCCCC(CC(=O)[O-])C(=O)N(CCO)CCO.[Na+]
InChIInChI=1S/C21H41NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(18-20(25)26)21(27)22(14-16-23)15-17-24;/h19,23-24H,2-18H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyULSYUHVMXATALM-UHFFFAOYSA-M
MW409.54 g/mol
LogP-0.74
Rot. Bonds19

About sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate

sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate (PubChem CID 101279182) has the molecular formula C21H40NNaO5 and a molecular weight of 409.54 g/mol. Its IUPAC name is sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate.

Molecular Properties

Compound Namesodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate
PubChem CID101279182
Molecular FormulaC21H40NNaO5
Molecular Weight409.54 g/mol
Exact Mass409.28
IUPAC Namesodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate
SMILESCCCCCCCCCCCCCC(CC(=O)[O-])C(=O)N(CCO)CCO.[Na+]
InChIInChI=1S/C21H41NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(18-20(25)26)21(27)22(14-16-23)15-17-24;/h19,23-24H,2-18H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyULSYUHVMXATALM-UHFFFAOYSA-M
XLogP-0.74
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[bis(2-hydroxyethyl)carbamoyl]tridecanoic acid
CID 101279167
2-dodecyl-N,N-dihexylbutanediamide
CID 139888194
N,N-diethyl-2-octyldodecanamide
CID 54517458
N,N-bis(hydroxymethyl)-2-propyloctadecanamide
CID 139887023
2-ethyl-N,N-bis(hydroxymethyl)decanamide
CID 139887025
sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate
CID 158887853
sodium 3-(dioctylamino)butanoate
CID 101313453
sodium 3-[di(pentadecyl)amino]butanoate
CID 101313917
methyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 159739787
2-butylnonanoate
CID 20977072
(2S)-2-butyloctanoate
CID 86308644
sodium 3-[di(undecyl)amino]hexanoate
CID 101314437

Frequently Asked Questions

What is the IUPAC name of sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate?
The IUPAC name of sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate (CID 101279182) is sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate.
What is the SMILES notation for sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate?
The canonical SMILES for sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate is CCCCCCCCCCCCCC(CC(=O)[O-])C(=O)N(CCO)CCO.[Na+].
What is the InChIKey of sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate?
The InChIKey is ULSYUHVMXATALM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(18-20(25)26)21(27)22(14-16-23)15-17-24;/h19,23-24H,2-18H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate?
sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate has a molecular weight of 409.54 g/mol, XLogP of -0.74, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate is sourced from PubChem (CID 101279182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).