sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate

C25H49N2NaO6S — CID 53432490

IUPACsodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H50N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33;/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1
InChIKeyHPHSQXYITTYVEY-UHFFFAOYSA-M
MW528.73 g/mol
LogP0.34
Rot. Bonds24

About sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate

sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate (PubChem CID 53432490) has the molecular formula C25H49N2NaO6S and a molecular weight of 528.73 g/mol. Its IUPAC name is sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate.

Molecular Properties

Compound Namesodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
PubChem CID53432490
Molecular FormulaC25H49N2NaO6S
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Namesodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(O)CS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C25H50N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33;/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1
InChIKeyHPHSQXYITTYVEY-UHFFFAOYSA-M
XLogP0.34
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.73
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonate
CID 23668643
(2R)-2-hydroxy-3-[2-hydroxyethyl-[2-[[(E)-octadec-9-enoyl]amino]ethyl]amino]propane-1-sulfonic acid
CID 98048676
N-[2-[2,3-dihydroxypropyl(2-hydroxyethyl)amino]ethyl]tetradecanamide
CID 155083884
(E)-N-[2-[ethyl(2-hydroxyethyl)amino]ethyl]octadec-9-enamide
CID 6437128
sodium 2-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]acetate
CID 57356269
N-[2-[bis[2-(octadec-9-enoylamino)ethyl]amino]ethyl]octadec-9-enamide
CID 85077312
N-[2-[bis(2-hydroxyethyl)amino]ethyl]henicosanamide
CID 102116577
sodium 2-[2-hydroxyethyl-[2-(octadecanoylamino)ethyl]amino]acetate
CID 23668680
sodium 2-[2-hydroxyethyl-[2-(undecanoylamino)ethyl]amino]acetate
CID 141154076
sodium (Z)-N-[2-[2-hydroxyethyl-(2-hydroxy-3-sulfopropyl)amino]ethyl]octadec-9-enimidate
CID 102267572
2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 177185433
(E)-N-[2-[2-hydroxyethyl(octyl)amino]ethyl]oct-4-enamide
CID 102117853

Frequently Asked Questions

What is the IUPAC name of sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate?
The IUPAC name of sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate (CID 53432490) is sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate.
What is the SMILES notation for sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate?
The canonical SMILES for sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate is CCCCCCCCC=CCCCCCCCC(=O)NCCN(CCO)CC(O)CS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate?
The InChIKey is HPHSQXYITTYVEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H50N2O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(30)26-18-19-27(20-21-28)22-24(29)23-34(31,32)33;/h9-10,24,28-29H,2-8,11-23H2,1H3,(H,26,30)(H,31,32,33);/q;+1/p-1.
What are the key properties of sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate?
sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate has a molecular weight of 528.73 g/mol, XLogP of 0.34, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-hydroxy-3-[2-hydroxyethyl-[2-(octadec-9-enoylamino)ethyl]amino]propane-1-sulfonate is sourced from PubChem (CID 53432490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).