2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane

C32H84NO11P3S — CID 160522455

IUPAC2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane
SMILESC.C.C.C.C.C.CC(C)(C)COP(=O)([O-])OC[N+](C)(C)C.CC(C)(C)CO[P+](C)(C)CC(=O)[O-].CC(C)(C)CO[P+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C9H22NO4P.C9H19O3P.C8H19O4PS.6CH4/c1-9(2,3)7-13-15(11,12)14-8-10(4,5)6;1-9(2,3)7-12-13(4,5)6-8(10)11;1-8(2,3)6-12-13(4,5)7-14(9,10)11;;;;;;/h7-8H2,1-6H3;6-7H2,1-5H3;6-7H2,1-5H3;6*1H4
InChIKeyQULMXHNYJQYGKL-UHFFFAOYSA-N
MW784.01 g/mol
LogP7.75
Rot. Bonds13

About 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane

2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane (PubChem CID 160522455) has the molecular formula C32H84NO11P3S and a molecular weight of 784.01 g/mol. Its IUPAC name is 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane.

Molecular Properties

Compound Name2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane
PubChem CID160522455
Molecular FormulaC32H84NO11P3S
Molecular Weight784.01 g/mol
Exact Mass783.50
IUPAC Name2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane
SMILESC.C.C.C.C.C.CC(C)(C)COP(=O)([O-])OC[N+](C)(C)C.CC(C)(C)CO[P+](C)(C)CC(=O)[O-].CC(C)(C)CO[P+](C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C9H22NO4P.C9H19O3P.C8H19O4PS.6CH4/c1-9(2,3)7-13-15(11,12)14-8-10(4,5)6;1-9(2,3)7-12-13(4,5)6-8(10)11;1-8(2,3)6-12-13(4,5)7-14(9,10)11;;;;;;/h7-8H2,1-6H3;6-7H2,1-5H3;6-7H2,1-5H3;6*1H4
InChIKeyQULMXHNYJQYGKL-UHFFFAOYSA-N
XLogP7.75
TPSA174.38 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.01
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane?
The IUPAC name of 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane (CID 160522455) is 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane.
What is the SMILES notation for 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane?
The canonical SMILES for 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane is C.C.C.C.C.C.CC(C)(C)COP(=O)([O-])OC[N+](C)(C)C.CC(C)(C)CO[P+](C)(C)CC(=O)[O-].CC(C)(C)CO[P+](C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane?
The InChIKey is QULMXHNYJQYGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22NO4P.C9H19O3P.C8H19O4PS.6CH4/c1-9(2,3)7-13-15(11,12)14-8-10(4,5)6;1-9(2,3)7-12-13(4,5)6-8(10)11;1-8(2,3)6-12-13(4,5)7-14(9,10)11;;;;;;/h7-8H2,1-6H3;6-7H2,1-5H3;6-7H2,1-5H3;6*1H4.
What are the key properties of 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane?
2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane has a molecular weight of 784.01 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]acetate;[2,2-dimethylpropoxy(dimethyl)phosphaniumyl]methanesulfonate;2,2-dimethylpropyl (trimethylazaniumyl)methyl phosphate;methane is sourced from PubChem (CID 160522455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).