carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)

C16H41O12P3-2 — CID 158971438

IUPACcarbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)
SMILESC.CC(C)COP(=O)([O-])O.CC(C)COP(=O)([O-])[O-].CC(C)COP(=O)([O-])[O-].[CH3+].[CH3+].[CH3+]
InChIInChI=1S/3C4H11O4P.CH4.3CH3/c3*1-4(2)3-8-9(5,6)7;;;;/h3*4H,3H2,1-2H3,(H2,5,6,7);1H4;3*1H3/q;;;;3*+1/p-5
InChIKeyJNWHDPJVNKKZDH-UHFFFAOYSA-I
MW518.41 g/mol
LogP1.08
Rot. Bonds9

About carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)

carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate) (PubChem CID 158971438) has the molecular formula C16H41O12P3-2 and a molecular weight of 518.41 g/mol. Its IUPAC name is carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate).

Molecular Properties

Compound Namecarbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)
PubChem CID158971438
Molecular FormulaC16H41O12P3-2
Molecular Weight518.41 g/mol
Exact Mass518.18
IUPAC Namecarbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)
SMILESC.CC(C)COP(=O)([O-])O.CC(C)COP(=O)([O-])[O-].CC(C)COP(=O)([O-])[O-].[CH3+].[CH3+].[CH3+]
InChIInChI=1S/3C4H11O4P.CH4.3CH3/c3*1-4(2)3-8-9(5,6)7;;;;/h3*4H,3H2,1-2H3,(H2,5,6,7);1H4;3*1H3/q;;;;3*+1/p-5
InChIKeyJNWHDPJVNKKZDH-UHFFFAOYSA-I
XLogP1.08
TPSA214.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.41
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)?
The IUPAC name of carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate) (CID 158971438) is carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate).
What is the SMILES notation for carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)?
The canonical SMILES for carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate) is C.CC(C)COP(=O)([O-])O.CC(C)COP(=O)([O-])[O-].CC(C)COP(=O)([O-])[O-].[CH3+].[CH3+].[CH3+].
What is the InChIKey of carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)?
The InChIKey is JNWHDPJVNKKZDH-UHFFFAOYSA-I. The full InChI is InChI=1S/3C4H11O4P.CH4.3CH3/c3*1-4(2)3-8-9(5,6)7;;;;/h3*4H,3H2,1-2H3,(H2,5,6,7);1H4;3*1H3/q;;;;3*+1/p-5.
What are the key properties of carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate)?
carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate) has a molecular weight of 518.41 g/mol, XLogP of 1.08, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;methane;2-methylpropyl hydrogen phosphate;bis(2-methylpropyl phosphate) is sourced from PubChem (CID 158971438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).