sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride

C16H34NNaO7S — CID 173345327

IUPACsodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.N.[H-].[Na+]
InChIInChI=1S/C16H30O7S.H3N.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);1H3;;/q;;+1;-1
InChIKeyILHXFVPFEFJKGZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP0.46
Rot. Bonds15

About sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride

sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride (PubChem CID 173345327) has the molecular formula C16H34NNaO7S and a molecular weight of 407.51 g/mol. Its IUPAC name is sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride.

Molecular Properties

Compound Namesodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
PubChem CID173345327
Molecular FormulaC16H34NNaO7S
Molecular Weight407.51 g/mol
Exact Mass407.20
IUPAC Namesodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride
SMILESCCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.N.[H-].[Na+]
InChIInChI=1S/C16H30O7S.H3N.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);1H3;;/q;;+1;-1
InChIKeyILHXFVPFEFJKGZ-UHFFFAOYSA-N
XLogP0.46
TPSA152.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 50.46
H-Bond Donors ≤ 53
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

disodium;hydride;4-oxo-3-sulfo-4-undecoxybutanoic acid
CID 174803129
sodium;4-hexoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802925
disodium;4-heptadecoxy-4-oxo-3-sulfobutanoic acid;hydride
CID 174802739
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
disodium;4-(2-dodecoxyethoxy)-4-oxo-3-sulfobutanoic acid;hydride
CID 174802871
potassium;hydride;4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 174802733
4-oxo-4-(2-pentadecoxyethoxy)-3-sulfobutanoic acid
CID 161124687
4-(2-octadecoxyethoxy)-4-oxo-3-sulfobutanoic acid
CID 122611369
azane;1,4-diheptoxy-1,4-dioxobutane-2-sulfonic acid
CID 172862876
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;chloride
CID 172742887

Frequently Asked Questions

What is the IUPAC name of sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride?
The IUPAC name of sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride (CID 173345327) is sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride.
What is the SMILES notation for sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride?
The canonical SMILES for sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride is CCCCCCCCCCCCOC(=O)C(CC(=O)O)S(=O)(=O)O.N.[H-].[Na+].
What is the InChIKey of sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride?
The InChIKey is ILHXFVPFEFJKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O7S.H3N.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-23-16(19)14(13-15(17)18)24(20,21)22;;;/h14H,2-13H2,1H3,(H,17,18)(H,20,21,22);1H3;;/q;;+1;-1.
What are the key properties of sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride?
sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride has a molecular weight of 407.51 g/mol, XLogP of 0.46, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;4-dodecoxy-4-oxo-3-sulfobutanoic acid;hydride is sourced from PubChem (CID 173345327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).