sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane

C26H40ClN6NaO15 — CID 158106443

IUPACsodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane
SMILESC1CCOC1.CCOC(CO)OCC.CCOC(COc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])OCC.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1.[H-].[Na+]
InChIInChI=1S/C11H15N3O7.C6H14O3.C5H2ClN3O4.C4H8O.Na.H/c1-3-19-10(20-4-2)7-21-11-9(14(17)18)5-8(6-12-11)13(15)16;1-3-8-6(5-7)9-4-2;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-2-4-5-3-1;;/h5-6,10H,3-4,7H2,1-2H3;6-7H,3-5H2,1-2H3;1-2H;1-4H2;;/q;;;;+1;-1
InChIKeyKYUAULUTUMFVLT-UHFFFAOYSA-N
MW735.08 g/mol
LogP1.52
Rot. Bonds16

About sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane

sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane (PubChem CID 158106443) has the molecular formula C26H40ClN6NaO15 and a molecular weight of 735.08 g/mol. Its IUPAC name is sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane.

Molecular Properties

Compound Namesodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane
PubChem CID158106443
Molecular FormulaC26H40ClN6NaO15
Molecular Weight735.08 g/mol
Exact Mass734.21
IUPAC Namesodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane
SMILESC1CCOC1.CCOC(CO)OCC.CCOC(COc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])OCC.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1.[H-].[Na+]
InChIInChI=1S/C11H15N3O7.C6H14O3.C5H2ClN3O4.C4H8O.Na.H/c1-3-19-10(20-4-2)7-21-11-9(14(17)18)5-8(6-12-11)13(15)16;1-3-8-6(5-7)9-4-2;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-2-4-5-3-1;;/h5-6,10H,3-4,7H2,1-2H3;6-7H,3-5H2,1-2H3;1-2H;1-4H2;;/q;;;;+1;-1
InChIKeyKYUAULUTUMFVLT-UHFFFAOYSA-N
XLogP1.52
TPSA273.95 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.08
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane?
The IUPAC name of sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane (CID 158106443) is sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane.
What is the SMILES notation for sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane?
The canonical SMILES for sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane is C1CCOC1.CCOC(CO)OCC.CCOC(COc1ncc([N+](=O)[O-])cc1[N+](=O)[O-])OCC.O=[N+]([O-])c1cnc(Cl)c([N+](=O)[O-])c1.[H-].[Na+].
What is the InChIKey of sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane?
The InChIKey is KYUAULUTUMFVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O7.C6H14O3.C5H2ClN3O4.C4H8O.Na.H/c1-3-19-10(20-4-2)7-21-11-9(14(17)18)5-8(6-12-11)13(15)16;1-3-8-6(5-7)9-4-2;6-5-4(9(12)13)1-3(2-7-5)8(10)11;1-2-4-5-3-1;;/h5-6,10H,3-4,7H2,1-2H3;6-7H,3-5H2,1-2H3;1-2H;1-4H2;;/q;;;;+1;-1.
What are the key properties of sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane?
sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane has a molecular weight of 735.08 g/mol, XLogP of 1.52, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-chloro-3,5-dinitropyridine;2,2-diethoxyethanol;2-(2,2-diethoxyethoxy)-3,5-dinitropyridine;hydride;oxolane is sourced from PubChem (CID 158106443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).