bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium

C21H48NO5P — CID 118952390

IUPACbis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(COP(=O)([O-])OCC(C)CC(C)(C)C)CC(C)(C)C.C[N+](C)(C)CCO
InChIInChI=1S/C16H35O4P.C5H14NO/c1-13(9-15(3,4)5)11-19-21(17,18)20-12-14(2)10-16(6,7)8;1-6(2,3)4-5-7/h13-14H,9-12H2,1-8H3,(H,17,18);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyPMKCYSJBXGRANC-UHFFFAOYSA-M
MW425.59 g/mol
LogP4.32
Rot. Bonds10

About bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium

bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 118952390) has the molecular formula C21H48NO5P and a molecular weight of 425.59 g/mol. Its IUPAC name is bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namebis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium
PubChem CID118952390
Molecular FormulaC21H48NO5P
Molecular Weight425.59 g/mol
Exact Mass425.33
IUPAC Namebis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCC(COP(=O)([O-])OCC(C)CC(C)(C)C)CC(C)(C)C.C[N+](C)(C)CCO
InChIInChI=1S/C16H35O4P.C5H14NO/c1-13(9-15(3,4)5)11-19-21(17,18)20-12-14(2)10-16(6,7)8;1-6(2,3)4-5-7/h13-14H,9-12H2,1-8H3,(H,17,18);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyPMKCYSJBXGRANC-UHFFFAOYSA-M
XLogP4.32
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-ethylhexyl) phosphate;2-hydroxyethyl(trimethyl)azanium
CID 89486174
tetrakis(2-hydroxyethyl(trimethyl)azanium);chloride;phosphate
CID 57350182
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87313591
calcium;2-hydroxyethyl(trimethyl)azanium;phosphate;hydrochloride
CID 173268854
hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium;dihydrate
CID 22266794
[chloro(dimethyl)silyl] phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 88647845
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
dichlorophosphoryl acetate;2-hydroxyethyl(trimethyl)azanium
CID 88636873
2,3-dihydroxypropyl dihydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87187110
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
2,2-dimethylpropanoate;2-hydroxyethyl(trimethyl)azanium
CID 21472941
bis[(2S)-2,4,4-trimethylpentyl]phosphinate
CID 86306261

Frequently Asked Questions

What is the IUPAC name of bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium (CID 118952390) is bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium is CC(COP(=O)([O-])OCC(C)CC(C)(C)C)CC(C)(C)C.C[N+](C)(C)CCO.
What is the InChIKey of bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is PMKCYSJBXGRANC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.C5H14NO/c1-13(9-15(3,4)5)11-19-21(17,18)20-12-14(2)10-16(6,7)8;1-6(2,3)4-5-7/h13-14H,9-12H2,1-8H3,(H,17,18);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium?
bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 425.59 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,4-trimethylpentyl) phosphate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 118952390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).