disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate

C24H41NNa2O9S — CID 6436984

IUPACdisodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)NCCOC(=O)C(CC(=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)25-17-18-34-24(30)21(19-23(28)29)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,28,29)(H,31,32,33);;/q;2*+1/p-2/b12-9+;;
InChIKeyLRBYMRRGKYPBDR-ANOGCNOSSA-L
MW565.64 g/mol
LogP-4.28
Rot. Bonds22

About disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate

disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate (PubChem CID 6436984) has the molecular formula C24H41NNa2O9S and a molecular weight of 565.64 g/mol. Its IUPAC name is disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate
PubChem CID6436984
Molecular FormulaC24H41NNa2O9S
Molecular Weight565.64 g/mol
Exact Mass565.23
IUPAC Namedisodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCC(O)C/C=C/CCCCCCCC(=O)NCCOC(=O)C(CC(=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)25-17-18-34-24(30)21(19-23(28)29)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,28,29)(H,31,32,33);;/q;2*+1/p-2/b12-9+;;
InChIKeyLRBYMRRGKYPBDR-ANOGCNOSSA-L
XLogP-4.28
TPSA172.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 5-4.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436608
diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
CID 118856101
disodium;4-[2-(12-hydroxyoctadec-9-enoylamino)ethoxy]-4-oxo-2-sulfobutanoate
CID 169423580
(12R)-12-hydroxy-N-propyloctadec-9-enamide
CID 54296385
sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 177185433
disodium;2-(2-hydroxyethoxy)ethanol;(Z)-12-hydroxyoctadec-9-enoic acid;2-sulfobutanedioate
CID 175578836
12-hydroxy-N-[2-hydroxy-3-(12-hydroxyoctadec-9-enoylamino)propyl]octadec-9-enamide
CID 54253409
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
CID 11970577
N-[3-(dimethylamino)propyl]-12-hydroxyoctadec-9-enamide
CID 53427633

Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate?
The IUPAC name of disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate (CID 6436984) is disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate.
What is the SMILES notation for disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate?
The canonical SMILES for disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate is CCCCCCC(O)C/C=C/CCCCCCCC(=O)NCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate?
The InChIKey is LRBYMRRGKYPBDR-ANOGCNOSSA-L. 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)25-17-18-34-24(30)21(19-23(28)29)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,28,29)(H,31,32,33);;/q;2*+1/p-2/b12-9+;;.
What are the key properties of disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate?
disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate has a molecular weight of 565.64 g/mol, XLogP of -4.28, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate is sourced from PubChem (CID 6436984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).