trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride

C18H37Na3O9S — CID 173449207

IUPACtrisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCOC(C)OC(C(=O)O)C(C(=O)O)S(=O)(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H34O9S.3Na.3H/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25;;;;;;/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25);;;;;;/q;3*+1;3*-1
InChIKeyGLZBBWLOQUVKFH-UHFFFAOYSA-N
MW498.52 g/mol
LogP-5.57
Rot. Bonds18

About trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride

trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride (PubChem CID 173449207) has the molecular formula C18H37Na3O9S and a molecular weight of 498.52 g/mol. Its IUPAC name is trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride.

Molecular Properties

Compound Nametrisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride
PubChem CID173449207
Molecular FormulaC18H37Na3O9S
Molecular Weight498.52 g/mol
Exact Mass498.19
IUPAC Nametrisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride
SMILESCCCCCCCCCCCCOC(C)OC(C(=O)O)C(C(=O)O)S(=O)(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H34O9S.3Na.3H/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25;;;;;;/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25);;;;;;/q;3*+1;3*-1
InChIKeyGLZBBWLOQUVKFH-UHFFFAOYSA-N
XLogP-5.57
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 5-5.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid
CID 88802931
trisodium;2-(1-dodecoxyethoxy)-3-sulfonatobutanedioate
CID 173449208
1-dodecoxyethyl hydrogen sulfate
CID 20975887
1-(1-hexoxyethoxy)ethanol
CID 22559456
4-(1-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611372
sodium 1-(1-dodecoxyethoxy)ethyl sulfate
CID 23719523
1-pentoxyethanesulfonic acid
CID 174976726
(2S)-2-heptoxypropanoic acid
CID 22301798
2-(1-undecoxyethoxy)acetic acid
CID 122610996
potassium;2-hexadecyl-3-sulfobutanedioic acid;hydride
CID 175203485
disodium;hydride;4-oxo-2-sulfo-4-tridecoxybutanoic acid
CID 174767922
azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413

Frequently Asked Questions

What is the IUPAC name of trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride?
The IUPAC name of trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride (CID 173449207) is trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride.
What is the SMILES notation for trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride?
The canonical SMILES for trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride is CCCCCCCCCCCCOC(C)OC(C(=O)O)C(C(=O)O)S(=O)(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride?
The InChIKey is GLZBBWLOQUVKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O9S.3Na.3H/c1-3-4-5-6-7-8-9-10-11-12-13-26-14(2)27-15(17(19)20)16(18(21)22)28(23,24)25;;;;;;/h14-16H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24,25);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride?
trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride has a molecular weight of 498.52 g/mol, XLogP of -5.57, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-(1-dodecoxyethoxy)-3-sulfobutanedioic acid;hydride is sourced from PubChem (CID 173449207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).