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

C26H45NNa2O9S — CID 20981965

IUPACdisodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=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(29)27(18-20-28)19-21-36-25(30)22-23(26(31)32)37(33,34)35;;/h9-10,23,28H,2-8,11-22H2,1H3,(H,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeyWWFIXUJQZOYRBT-UHFFFAOYSA-L
MW593.69 g/mol
LogP-3.55
Rot. Bonds24

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

disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate (PubChem CID 20981965) has the molecular formula C26H45NNa2O9S and a molecular weight of 593.69 g/mol. Its IUPAC name is disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate.

Molecular Properties

Compound Namedisodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate
PubChem CID20981965
Molecular FormulaC26H45NNa2O9S
Molecular Weight593.69 g/mol
Exact Mass593.26
IUPAC Namedisodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=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(29)27(18-20-28)19-21-36-25(30)22-23(26(31)32)37(33,34)35;;/h9-10,23,28H,2-8,11-22H2,1H3,(H,31,32)(H,33,34,35);;/q;2*+1/p-2
InChIKeyWWFIXUJQZOYRBT-UHFFFAOYSA-L
XLogP-3.55
TPSA164.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.69
LogP ≤ 5-3.55
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'}

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Related Compounds

4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 20981966
(Z)-N-(2-aminoethyl)-N-(2-hydroxyethyl)octadec-9-enamide;tridecyl phosphate
CID 138395796
disodium;4-[1-[[(E)-octadec-9-enoyl]amino]propan-2-yloxy]-4-oxo-2-sulfonatobutanoate
CID 6437274
2-[6-aminohexanoyl-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 88888759
2-[[10-[bis(2-hydroxyethyl)amino]-10-oxodecanoyl]-(2-hydroxyethyl)amino]ethyl 3-ethylheptanoate
CID 88931085
disodium;propyl octadec-9-enoate;sulfate
CID 173063888
2-[2-hydroxyethyl(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate;hydrochloride
CID 173188784
2-[2-[bis(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]ethyl octadec-9-enoate
CID 53423503
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium
CID 123179488
disodium;4-[[(E)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
CID 11970577
2-[4-(dimethylamino)butanoyl-[2-[(8E,10E)-hexadeca-8,10-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155015588

Frequently Asked Questions

What is the IUPAC name of disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate?
The IUPAC name of disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate (CID 20981965) is disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate.
What is the SMILES notation for disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate?
The canonical SMILES for disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate is CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate?
The InChIKey is WWFIXUJQZOYRBT-UHFFFAOYSA-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(29)27(18-20-28)19-21-36-25(30)22-23(26(31)32)37(33,34)35;;/h9-10,23,28H,2-8,11-22H2,1H3,(H,31,32)(H,33,34,35);;/q;2*+1/p-2.
What are the key properties of disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate?
disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate has a molecular weight of 593.69 g/mol, XLogP of -3.55, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate is sourced from PubChem (CID 20981965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).