disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride

C18H36Na2O8S — CID 174802871

IUPACdisodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H34O8S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-18(21)16(15-17(19)20)27(22,23)24;;;;/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24);;;;/q;2*+1;2*-1
InChIKeyFTDYGXWFDFSBCQ-UHFFFAOYSA-N
MW458.53 g/mol
LogP-2.57
Rot. Bonds18

About disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride

disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride (PubChem CID 174802871) has the molecular formula C18H36Na2O8S and a molecular weight of 458.53 g/mol. Its IUPAC name is disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride.

Molecular Properties

Compound Namedisodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
PubChem CID174802871
Molecular FormulaC18H36Na2O8S
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Namedisodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C18H34O8S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-18(21)16(15-17(19)20)27(22,23)24;;;;/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24);;;;/q;2*+1;2*-1
InChIKeyFTDYGXWFDFSBCQ-UHFFFAOYSA-N
XLogP-2.57
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 5-2.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 173345327
calcium;hydride;4-nonoxy-4-oxo-3-sulfobutanoic acid
CID 174803252
dipotassium;hydride;4-octadecoxy-4-oxo-3-sulfobutanoic acid
CID 174803193
sodium;4-dodecoxy-4-oxo-3-sulfobutanoic acid;ethane-1,2-diol;hydride
CID 174643431
4-dodecoxy-1-[2-[6-[2-(4-dodecoxy-4-oxo-2-sulfobutanoyl)oxyethoxy]hexoxy]ethoxy]-1,4-dioxobutane-2-sulfonic acid
CID 122378233
CID 172740203
CID 172740203

Frequently Asked Questions

What is the IUPAC name of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride?
The IUPAC name of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride (CID 174802871) is disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride.
What is the SMILES notation for disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride?
The canonical SMILES for disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride is CCCCCCCCCCCCOCCOC(=O)C(CC(=O)O)S(=O)(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride?
The InChIKey is FTDYGXWFDFSBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O8S.2Na.2H/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-14-26-18(21)16(15-17(19)20)27(22,23)24;;;;/h16H,2-15H2,1H3,(H,19,20)(H,22,23,24);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride?
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride has a molecular weight of 458.53 g/mol, XLogP of -2.57, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride is sourced from PubChem (CID 174802871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).