sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid

C22H43NaO8S — CID 174945087

IUPACsodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)C(=O)O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C22H40O4.Na.H2O4S.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;1-5(2,3)4;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);;(H2,1,2,3,4);/q;+1;;-1/b20-19+;;;
InChIKeyVZJXCHLVZFAOBY-HVARVCSCSA-N
MW490.64 g/mol
LogP3.20
Rot. Bonds19

About sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid

sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid (PubChem CID 174945087) has the molecular formula C22H43NaO8S and a molecular weight of 490.64 g/mol. Its IUPAC name is sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid.

Molecular Properties

Compound Namesodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
PubChem CID174945087
Molecular FormulaC22H43NaO8S
Molecular Weight490.64 g/mol
Exact Mass490.26
IUPAC Namesodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid
SMILESCCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)C(=O)O.O=S(=O)(O)O.[H-].[Na+]
InChIInChI=1S/C22H40O4.Na.H2O4S.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;1-5(2,3)4;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);;(H2,1,2,3,4);/q;+1;;-1/b20-19+;;;
InChIKeyVZJXCHLVZFAOBY-HVARVCSCSA-N
XLogP3.20
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;(Z)-2-hexadecylbut-2-enedioic acid;hydride
CID 173462321
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
(Z)-2-decylbut-2-enedioic acid
CID 18386424
CID 173220131
CID 173220131
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
(E)-3-acetyltridec-2-enoic acid
CID 87707693
sodium;hydride;sulfuric acid;undecane
CID 172996516
(Z)-3-sulfanylcarbonylpentadec-2-enoic acid
CID 141134587
(2Z)-2-ethylideneicosanoic acid
CID 130276561
magnesium;disodium;dodecane;hydride;sulfuric acid
CID 175302264
sodium;sulfuric acid;tetradecane
CID 170922474
(Z)-3-(dimethylcarbamoyl)non-2-enoic acid
CID 139703597

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid?
The IUPAC name of sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid (CID 174945087) is sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid.
What is the SMILES notation for sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid?
The canonical SMILES for sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid is CCCCCCCCCCCCCCCCCC/C(=C\C(=O)O)C(=O)O.O=S(=O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid?
The InChIKey is VZJXCHLVZFAOBY-HVARVCSCSA-N. The full InChI is InChI=1S/C22H40O4.Na.H2O4S.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22(25)26)19-21(23)24;;1-5(2,3)4;/h19H,2-18H2,1H3,(H,23,24)(H,25,26);;(H2,1,2,3,4);/q;+1;;-1/b20-19+;;;.
What are the key properties of sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid?
sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid has a molecular weight of 490.64 g/mol, XLogP of 3.20, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(E)-2-octadecylbut-2-enedioic acid;sulfuric acid is sourced from PubChem (CID 174945087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).