bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten

C42H78N2O7PW — CID 87487557

IUPACbis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=P([O-])([O-])O.O=[W](=O)O
InChIInChI=1S/2C21H38N.H3O4P.H2O.2O.W/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-5(2,3)4;;;;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;(H3,1,2,3,4);1H2;;;/q2*+1;;;;;+1/p-3
InChIKeyFVEOYGXDDMQTJO-UHFFFAOYSA-K
MW937.91 g/mol
LogP9.92
Rot. Bonds30

About bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten

bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten (PubChem CID 87487557) has the molecular formula C42H78N2O7PW and a molecular weight of 937.91 g/mol. Its IUPAC name is bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten.

Molecular Properties

Compound Namebis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten
PubChem CID87487557
Molecular FormulaC42H78N2O7PW
Molecular Weight937.91 g/mol
Exact Mass937.51
IUPAC Namebis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=P([O-])([O-])O.O=[W](=O)O
InChIInChI=1S/2C21H38N.H3O4P.H2O.2O.W/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-5(2,3)4;;;;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;(H3,1,2,3,4);1H2;;;/q2*+1;;;;;+1/p-3
InChIKeyFVEOYGXDDMQTJO-UHFFFAOYSA-K
XLogP9.92
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.91
LogP ≤ 59.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-nonylpyridin-1-ium;phosphoric acid;hexahydrofluoride
CID 174819115
tetrakis(1-hexadecylpyridin-1-ium);tetrakis((2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate);chloride;phosphate
CID 173333281
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
bis(1-octylpyridin-1-ium) dibromide
CID 159443545
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
disodium;1-hexadecylpyridin-1-ium
CID 67644127

Frequently Asked Questions

What is the IUPAC name of bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten?
The IUPAC name of bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten (CID 87487557) is bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten.
What is the SMILES notation for bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten?
The canonical SMILES for bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten is CCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCCCCC[n+]1ccccc1.O=P([O-])([O-])O.O=[W](=O)O.
What is the InChIKey of bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten?
The InChIKey is FVEOYGXDDMQTJO-UHFFFAOYSA-K. The full InChI is InChI=1S/2C21H38N.H3O4P.H2O.2O.W/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-5(2,3)4;;;;/h2*15,17-18,20-21H,2-14,16,19H2,1H3;(H3,1,2,3,4);1H2;;;/q2*+1;;;;;+1/p-3.
What are the key properties of bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten?
bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten has a molecular weight of 937.91 g/mol, XLogP of 9.92, 30 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten is sourced from PubChem (CID 87487557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).