disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate

C26H45NNa2O9S — CID 6436608

IUPACdisodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCOCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H47NO9S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-26(31)23(22-25(29)30)37(32,33)34;;/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,29,30)(H,32,33,34);;/q;2*+1/p-2/b10-9-;;
InChIKeyPCDVINMRZHPVSF-XXAVUKJNSA-L
MW593.69 g/mol
LogP-3.24
Rot. Bonds25

About disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate

disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate (PubChem CID 6436608) has the molecular formula C26H45NNa2O9S and a molecular weight of 593.69 g/mol. Its IUPAC name is disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
PubChem CID6436608
Molecular FormulaC26H45NNa2O9S
Molecular Weight593.69 g/mol
Exact Mass593.26
IUPAC Namedisodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCOCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H47NO9S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-26(31)23(22-25(29)30)37(32,33)34;;/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,29,30)(H,32,33,34);;/q;2*+1/p-2/b10-9-;;
InChIKeyPCDVINMRZHPVSF-XXAVUKJNSA-L
XLogP-3.24
TPSA161.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 5-3.24
H-Bond Donors ≤ 51
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'}

Analyze disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate with MolForge

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Related Compounds

diazanium;4-[2-(dodecanoylamino)ethoxy]-4-oxo-3-sulfonatobutanoate
CID 118856101
disodium;4-[2-[[(E)-12-hydroxyoctadec-9-enoyl]amino]ethoxy]-4-oxo-3-sulfonatobutanoate
CID 6436984
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfonatobutanoate
CID 53428491
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 6437440
(Z)-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
CID 102485842
diazanium;4-dodecoxy-4-oxo-3-sulfonatobutanoate
CID 10386284
disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
CID 11970577
(6Z,9Z,12Z)-N-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethyl]octadeca-6,9,12-trienamide
CID 171841485
disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
CID 6437274
disodium;(Z)-N-propan-2-yloctadec-9-enamide;2-sulfobutanedioate
CID 173446895
N-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethyl]tetradecanamide
CID 156529774
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335

Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate?
The IUPAC name of disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate (CID 6436608) is disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate.
What is the SMILES notation for disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate?
The canonical SMILES for disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCOCCOC(=O)C(CC(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate?
The InChIKey is PCDVINMRZHPVSF-XXAVUKJNSA-L. The full InChI is InChI=1S/C26H47NO9S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)27-18-19-35-20-21-36-26(31)23(22-25(29)30)37(32,33)34;;/h9-10,23H,2-8,11-22H2,1H3,(H,27,28)(H,29,30)(H,32,33,34);;/q;2*+1/p-2/b10-9-;;.
What are the key properties of disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate?
disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate has a molecular weight of 593.69 g/mol, XLogP of -3.24, 25 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-3-sulfonatobutanoate is sourced from PubChem (CID 6436608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).