tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate

C63H138O4P4 — CID 175162407

IUPACtris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate
SMILESCCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.CCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.CCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C21H46P.H3O4P/c3*1-7-12-17-21(16-11-5,18-13-8-2)22(6,19-14-9-3)20-15-10-4;1-5(2,3)4/h3*7-20H2,1-6H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyQBUBCPNLEVZANA-UHFFFAOYSA-K
MW1083.69 g/mol
LogP21.64
Rot. Bonds45

About tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate

tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate (PubChem CID 175162407) has the molecular formula C63H138O4P4 and a molecular weight of 1083.69 g/mol. Its IUPAC name is tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate.

Molecular Properties

Compound Nametris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate
PubChem CID175162407
Molecular FormulaC63H138O4P4
Molecular Weight1083.69 g/mol
Exact Mass1082.95
IUPAC Nametris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate
SMILESCCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.CCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.CCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C21H46P.H3O4P/c3*1-7-12-17-21(16-11-5,18-13-8-2)22(6,19-14-9-3)20-15-10-4;1-5(2,3)4/h3*7-20H2,1-6H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyQBUBCPNLEVZANA-UHFFFAOYSA-K
XLogP21.64
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.69
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trizinc;tris(3-methanidylheptane);phosphate
CID 158042505
lanthanum(3+);bis(3-methanidylheptane);phosphate
CID 175484799
tris(2-ethylhexyl-dioxido-oxo-λ5-phosphane);molybdenum
CID 18365586
azanium [1-azaniumyl-1-[hydroxy(oxido)phosphoryl]pentyl]-hydroxyphosphinate
CID 139077100
dihexan-2-yl phosphate;zinc
CID 140567710
3-butylheptyl-dioxido-oxo-λ5-phosphane
CID 53443012
[(1R)-1-phosphonatohexyl]azanium
CID 7021159
phosphoric acid;tributyl(methyl)phosphanium
CID 166680840
methoxy(trifluoromethyl)phosphinate;tributyl(methyl)phosphanium
CID 87669230
5,6-dimethyldecan-5-yl dihydrogen phosphate
CID 87908950
bis(2,4,4-trimethylpentyl)phosphinate;tributyl(methyl)phosphanium
CID 87080900
disodium;2-methylhexan-2-yl phosphate
CID 172708640

Frequently Asked Questions

What is the IUPAC name of tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate?
The IUPAC name of tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate (CID 175162407) is tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate.
What is the SMILES notation for tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate?
The canonical SMILES for tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate is CCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.CCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.CCCCC(CCC)(CCCC)[P+](C)(CCCC)CCCC.O=P([O-])([O-])[O-].
What is the InChIKey of tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate?
The InChIKey is QBUBCPNLEVZANA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C21H46P.H3O4P/c3*1-7-12-17-21(16-11-5,18-13-8-2)22(6,19-14-9-3)20-15-10-4;1-5(2,3)4/h3*7-20H2,1-6H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate?
tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate has a molecular weight of 1083.69 g/mol, XLogP of 21.64, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dibutyl-methyl-(5-propylnonan-5-yl)phosphanium);phosphate is sourced from PubChem (CID 175162407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).