[4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)

C50H114N3O8P2+3 — CID 175417680

IUPAC[4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P(O)(O)OP1(=O)OC(CO)O1
InChIInChI=1S/3C16H36N.C2H6O8P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-8-12(7,9-2)10-11(4,5)6/h3*5-16H2,1-4H3;2-3H,1H2,(H2,4,5,6)/q3*+1;
InChIKeyCDINDJIMFWFKIO-UHFFFAOYSA-N
MW947.42 g/mol
LogP14.58
Rot. Bonds39

About [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)

[4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium) (PubChem CID 175417680) has the molecular formula C50H114N3O8P2+3 and a molecular weight of 947.42 g/mol. Its IUPAC name is [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium).

Molecular Properties

Compound Name[4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)
PubChem CID175417680
Molecular FormulaC50H114N3O8P2+3
Molecular Weight947.42 g/mol
Exact Mass946.81
IUPAC Name[4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P(O)(O)OP1(=O)OC(CO)O1
InChIInChI=1S/3C16H36N.C2H6O8P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-8-12(7,9-2)10-11(4,5)6/h3*5-16H2,1-4H3;2-3H,1H2,(H2,4,5,6)/q3*+1;
InChIKeyCDINDJIMFWFKIO-UHFFFAOYSA-N
XLogP14.58
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.42
LogP ≤ 514.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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CID 87212013
dodecyl(triethyl)azanium;phosphoric acid
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dibutyl hydrogen phosphate;tetrabutylazanium
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ditert-butyl hydrogen phosphate;tetrabutylazanium
CID 86222702
ethanol;tetrabutylazanium;chloride
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dodecane;tetrabutylazanium
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butyl(tripentyl)azanium
CID 14022644
tetrabutylazanium;pentahydrate
CID 173386676
tetrabutylazanium hydroxide
CID 2723671
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CID 157375636

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)?
The IUPAC name of [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium) (CID 175417680) is [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium).
What is the SMILES notation for [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)?
The canonical SMILES for [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=P(O)(O)OP1(=O)OC(CO)O1.
What is the InChIKey of [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)?
The InChIKey is CDINDJIMFWFKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H36N.C2H6O8P2/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;3-1-2-8-12(7,9-2)10-11(4,5)6/h3*5-16H2,1-4H3;2-3H,1H2,(H2,4,5,6)/q3*+1;.
What are the key properties of [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium)?
[4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium) has a molecular weight of 947.42 g/mol, XLogP of 14.58, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)-2-oxo-1,3,2λ5-dioxaphosphetan-2-yl] dihydrogen phosphate;tris(tetrabutylazanium) is sourced from PubChem (CID 175417680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).