sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)

C34H73N2NaO14 — CID 67784484

IUPACsodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCCCCCCCOCC.CCOCC.OCC(O)CO.OCC(O)CO.OCC(O)CO.[Na+]
InChIInChI=1S/C11H18N2O3.C10H22O.C4H10O.3C3H8O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3-5-6-7-8-9-10-11-4-2;1-3-5-4-2;3*4-1-3(6)2-5;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3-10H2,1-2H3;3-4H2,1-2H3;3*3-6H,1-2H2;/q;;;;;;+1/p-1
InChIKeyVMBOLRTUGPQMCB-UHFFFAOYSA-M
MW756.95 g/mol
LogP-3.38
Rot. Bonds20

About sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)

sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol) (PubChem CID 67784484) has the molecular formula C34H73N2NaO14 and a molecular weight of 756.95 g/mol. Its IUPAC name is sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol).

Molecular Properties

Compound Namesodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)
PubChem CID67784484
Molecular FormulaC34H73N2NaO14
Molecular Weight756.95 g/mol
Exact Mass756.50
IUPAC Namesodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCCCCCCCOCC.CCOCC.OCC(O)CO.OCC(O)CO.OCC(O)CO.[Na+]
InChIInChI=1S/C11H18N2O3.C10H22O.C4H10O.3C3H8O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3-5-6-7-8-9-10-11-4-2;1-3-5-4-2;3*4-1-3(6)2-5;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3-10H2,1-2H3;3-4H2,1-2H3;3*3-6H,1-2H2;/q;;;;;;+1/p-1
InChIKeyVMBOLRTUGPQMCB-UHFFFAOYSA-M
XLogP-3.38
TPSA282.12 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 5-3.38
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidine-2-thiolate
CID 3867239
1-dodecoxydodecane;decakis(propane-1,2,3-triol)
CID 18779938
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-hexadecoxyhexadecane;bis(propane-1,2,3-triol)
CID 18958593
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-decoxydecane;decakis(propane-1,2,3-triol)
CID 173382883
3-decoxypropane-1,2-diol;ethoxyethane
CID 86708450
sodium 5-[2-(2-ethoxyethoxy)ethyl]-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 137321503
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
sodium;azane;5-ethyl-5-pentan-2-yl-1,3-diazinane-2,4,6-trione;hydride
CID 173189640
bis(ethane-1,2-diol);ethoxyethane;1-ethoxyhexane
CID 173106900

Frequently Asked Questions

What is the IUPAC name of sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)?
The IUPAC name of sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol) (CID 67784484) is sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol).
What is the SMILES notation for sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)?
The canonical SMILES for sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol) is CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCCCCCCCOCC.CCOCC.OCC(O)CO.OCC(O)CO.OCC(O)CO.[Na+].
What is the InChIKey of sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)?
The InChIKey is VMBOLRTUGPQMCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18N2O3.C10H22O.C4H10O.3C3H8O3.Na/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;1-3-5-6-7-8-9-10-11-4-2;1-3-5-4-2;3*4-1-3(6)2-5;/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16);3-10H2,1-2H3;3-4H2,1-2H3;3*3-6H,1-2H2;/q;;;;;;+1/p-1.
What are the key properties of sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol)?
sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol) has a molecular weight of 756.95 g/mol, XLogP of -3.38, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethoxyethane;1-ethoxyoctane;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;tris(propane-1,2,3-triol) is sourced from PubChem (CID 67784484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).