sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride

C17H28NNaO4 — CID 175005255

IUPACsodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride
SMILESCCCCCCCCCCCCOC(=O)N1C(=O)C=CC1=O.[H-].[Na+]
InChIInChI=1S/C17H27NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)18-15(19)12-13-16(18)20;;/h12-13H,2-11,14H2,1H3;;/q;+1;-1
InChIKeyMQZFNYFDBCQOHS-UHFFFAOYSA-N
MW333.40 g/mol
LogP1.09
Rot. Bonds11

About sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride

sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride (PubChem CID 175005255) has the molecular formula C17H28NNaO4 and a molecular weight of 333.40 g/mol. Its IUPAC name is sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride.

Molecular Properties

Compound Namesodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride
PubChem CID175005255
Molecular FormulaC17H28NNaO4
Molecular Weight333.40 g/mol
Exact Mass333.19
IUPAC Namesodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride
SMILESCCCCCCCCCCCCOC(=O)N1C(=O)C=CC1=O.[H-].[Na+]
InChIInChI=1S/C17H27NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)18-15(19)12-13-16(18)20;;/h12-13H,2-11,14H2,1H3;;/q;+1;-1
InChIKeyMQZFNYFDBCQOHS-UHFFFAOYSA-N
XLogP1.09
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride?
The IUPAC name of sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride (CID 175005255) is sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride.
What is the SMILES notation for sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride?
The canonical SMILES for sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride is CCCCCCCCCCCCOC(=O)N1C(=O)C=CC1=O.[H-].[Na+].
What is the InChIKey of sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride?
The InChIKey is MQZFNYFDBCQOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4.Na.H/c1-2-3-4-5-6-7-8-9-10-11-14-22-17(21)18-15(19)12-13-16(18)20;;/h12-13H,2-11,14H2,1H3;;/q;+1;-1.
What are the key properties of sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride?
sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride has a molecular weight of 333.40 g/mol, XLogP of 1.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecyl 2,5-dioxopyrrole-1-carboxylate;hydride is sourced from PubChem (CID 175005255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).