disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate

C24H42NNa2O9S+ — CID 169423580

IUPACdisodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-1
InChIKeyREIVZOOGBSSPEG-UHFFFAOYSA-M
MW566.65 g/mol
LogP-3.94
Rot. Bonds22

About disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate

disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate (PubChem CID 169423580) has the molecular formula C24H42NNa2O9S+ and a molecular weight of 566.65 g/mol. Its IUPAC name is disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate.

Molecular Properties

Compound Namedisodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
PubChem CID169423580
Molecular FormulaC24H42NNa2O9S+
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Namedisodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-1
InChIKeyREIVZOOGBSSPEG-UHFFFAOYSA-M
XLogP-3.94
TPSA170.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.65
LogP ≤ 5-3.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436984
disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate
CID 170839821
disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
CID 175578836
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 6437440
butyl (Z,12R)-12-hydroxyoctadec-9-enoate;sulfuric acid
CID 87781687
(Z)-12-hydroxy-1-methoxy-1-oxooctadec-9-ene-2-sulfonic acid
CID 132608635
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834

Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate?
The IUPAC name of disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate (CID 169423580) is disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate.
What is the SMILES notation for disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate?
The canonical SMILES for disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate is CCCCCCC(O)CC=CCCCCCCCC(=O)NCCOC(=O)CC(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate?
The InChIKey is REIVZOOGBSSPEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-1.
What are the key properties of disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate?
disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate has a molecular weight of 566.65 g/mol, XLogP of -3.94, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate is sourced from PubChem (CID 169423580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).