sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane

C35H60N2NaO3P — CID 90111498

IUPACsodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCCCCCPc1ccc(CCCC)c(CCCC)c1CCCC.[Na+]
InChIInChI=1S/C24H43P.C11H18N2O3.Na/c1-5-9-13-14-20-25-24-19-18-21(15-10-6-2)22(16-11-7-3)23(24)17-12-8-4;1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h18-19,25H,5-17,20H2,1-4H3;7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;;+1/p-1
InChIKeyYMDPWWPEGFQKKO-UHFFFAOYSA-M
MW610.84 g/mol
LogP4.79
Rot. Bonds19

About sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane

sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane (PubChem CID 90111498) has the molecular formula C35H60N2NaO3P and a molecular weight of 610.84 g/mol. Its IUPAC name is sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane.

Molecular Properties

Compound Namesodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane
PubChem CID90111498
Molecular FormulaC35H60N2NaO3P
Molecular Weight610.84 g/mol
Exact Mass610.42
IUPAC Namesodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane
SMILESCCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCCCCCPc1ccc(CCCC)c(CCCC)c1CCCC.[Na+]
InChIInChI=1S/C24H43P.C11H18N2O3.Na/c1-5-9-13-14-20-25-24-19-18-21(15-10-6-2)22(16-11-7-3)23(24)17-12-8-4;1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h18-19,25H,5-17,20H2,1-4H3;7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;;+1/p-1
InChIKeyYMDPWWPEGFQKKO-UHFFFAOYSA-M
XLogP4.79
TPSA81.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.84
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 5-ethyl-4,6-dioxo-5-[(2R)-pentan-2-yl]-1H-pyrimidin-2-olate
CID 23719972
sodium;benzenesulfonic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 87676278
sodium;4-aminobenzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 67128297
sodium;butyl 2-methylprop-2-enoate;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70524917
sodium 5-butyl-4,6-dioxo-5-propan-2-yl-1H-pyrimidin-2-olate
CID 23703922
1,2,3,4-tetrabutylbenzene
CID 11220391
sodium 5-(3-butylsulfanylpropyl)-5-ethyl-4,6-dioxo-1H-pyrimidin-2-olate
CID 23703939
[2,3,4-tri(nonyl)phenyl]phosphane
CID 22289981
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
hexyl-(2,3,4-trimethylphenyl)phosphane
CID 90109528

Frequently Asked Questions

What is the IUPAC name of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane?
The IUPAC name of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane (CID 90111498) is sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane.
What is the SMILES notation for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane?
The canonical SMILES for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane is CCCC(C)C1(CC)C(=O)N=C([O-])NC1=O.CCCCCCPc1ccc(CCCC)c(CCCC)c1CCCC.[Na+].
What is the InChIKey of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane?
The InChIKey is YMDPWWPEGFQKKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H43P.C11H18N2O3.Na/c1-5-9-13-14-20-25-24-19-18-21(15-10-6-2)22(16-11-7-3)23(24)17-12-8-4;1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15;/h18-19,25H,5-17,20H2,1-4H3;7H,4-6H2,1-3H3,(H2,12,13,14,15,16);/q;;+1/p-1.
What are the key properties of sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane?
sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane has a molecular weight of 610.84 g/mol, XLogP of 4.79, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate;hexyl-(2,3,4-tributylphenyl)phosphane is sourced from PubChem (CID 90111498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).