4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid

C26H47NO9S — CID 20981966

IUPAC4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C26H47NO9S/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)
InChIKeyFIWQREXGQGJYQF-UHFFFAOYSA-N
MW549.73 g/mol
LogP4.12
Rot. Bonds24

About 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid

4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid (PubChem CID 20981966) has the molecular formula C26H47NO9S and a molecular weight of 549.73 g/mol. Its IUPAC name is 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
PubChem CID20981966
Molecular FormulaC26H47NO9S
Molecular Weight549.73 g/mol
Exact Mass549.30
IUPAC Name4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C26H47NO9S/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)
InChIKeyFIWQREXGQGJYQF-UHFFFAOYSA-N
XLogP4.12
TPSA158.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.73
LogP ≤ 54.12
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

disodium;4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfonatobutanoate
CID 20981965
4-[2-[2-[[(E)-octadec-9-enoyl]amino]ethoxy]ethoxy]-4-oxo-2-sulfobutanoic acid
CID 6437440
CID 158735342
CID 158735342
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
[2-[bis[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]-2-oxoethyl]-dimethylazanium
CID 123179488
disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate
CID 170839821
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
CID 170840043
CID 170840043
N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide
CID 173431386

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid (CID 20981966) is 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid is CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCOC(=O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid?
The InChIKey is FIWQREXGQGJYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47NO9S/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).
What are the key properties of 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid?
4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid has a molecular weight of 549.73 g/mol, XLogP of 4.12, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-hydroxyethyl(octadec-9-enoyl)amino]ethoxy]-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 20981966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).