bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

C40H94O6P3S2+ — CID 174209331

IUPACbis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC(C)C.CC(C)C.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C32H68P.2C4H10.2H3O3PS/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;2*1-4(2)3;2*1-4(2,3)5/h5-32H2,1-4H3;2*4H,1-3H3;2*(H3,1,2,3,5)/q+1;;;;
InChIKeySKCGDZRHXWKGML-UHFFFAOYSA-N
MW828.24 g/mol
LogP14.15
Rot. Bonds28

About bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)

bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (PubChem CID 174209331) has the molecular formula C40H94O6P3S2+ and a molecular weight of 828.24 g/mol. Its IUPAC name is bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane).

Molecular Properties

Compound Namebis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
PubChem CID174209331
Molecular FormulaC40H94O6P3S2+
Molecular Weight828.24 g/mol
Exact Mass827.57
IUPAC Namebis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
SMILESCC(C)C.CC(C)C.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.OP(O)(O)=S.OP(O)(O)=S
InChIInChI=1S/C32H68P.2C4H10.2H3O3PS/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;2*1-4(2)3;2*1-4(2,3)5/h5-32H2,1-4H3;2*4H,1-3H3;2*(H3,1,2,3,5)/q+1;;;;
InChIKeySKCGDZRHXWKGML-UHFFFAOYSA-N
XLogP14.15
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.24
LogP ≤ 514.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tri(heptadecyl)-pentadecylphosphanium
CID 87810198
heptyl-tri(undecyl)phosphanium
CID 87895668
tri(nonadecyl)-undecylphosphanium
CID 87808807
heptyl-tri(tetradecyl)phosphanium
CID 87807444
tri(nonyl)-octylphosphanium
CID 87811687
dodecyl-tri(tetradecyl)phosphanium
CID 87807387
dihexyl(dioctyl)phosphanium
CID 87323731
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
CID 158334391
tridodecyl(heptyl)phosphanium
CID 87810947
trioctyl(undecyl)phosphanium
CID 87776674
tripentyl(tridecyl)phosphanium
CID 87194414
nonyl-tri(pentadecyl)phosphanium
CID 87807671

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The IUPAC name of bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane) (CID 174209331) is bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane).
What is the SMILES notation for bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The canonical SMILES for bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is CC(C)C.CC(C)C.CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.OP(O)(O)=S.OP(O)(O)=S.
What is the InChIKey of bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
The InChIKey is SKCGDZRHXWKGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68P.2C4H10.2H3O3PS/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;2*1-4(2)3;2*1-4(2,3)5/h5-32H2,1-4H3;2*4H,1-3H3;2*(H3,1,2,3,5)/q+1;;;;.
What are the key properties of bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane)?
bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane) has a molecular weight of 828.24 g/mol, XLogP of 14.15, 28 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropane);trihexyl(tetradecyl)phosphanium;bis(trihydroxy(sulfanylidene)-λ5-phosphane) is sourced from PubChem (CID 174209331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).