sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide

C6H20BNaO3 — CID 160546730

IUPACsodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide
SMILESCC(C)=O.[2H]OC([2H])(C)C.[2H]O[2H].[2H][B-]([2H])([2H])[2H].[Na+]
InChIInChI=1S/C3H8O.C3H6O.BH4.Na.H2O/c2*1-3(2)4;;;/h3-4H,1-2H3;1-2H3;1H4;;1H2/q;;-1;+1;/i3D,4D;;1D4;;/hD2
InChIKeyQXNKOUQMEYADPB-HUCLUEELSA-N
MW182.07 g/mol
LogP-4.29
Rot. Bonds1

About sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide

sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide (PubChem CID 160546730) has the molecular formula C6H20BNaO3 and a molecular weight of 182.07 g/mol. Its IUPAC name is sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide.

Molecular Properties

Compound Namesodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide
PubChem CID160546730
Molecular FormulaC6H20BNaO3
Molecular Weight182.07 g/mol
Exact Mass182.19
IUPAC Namesodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide
SMILESCC(C)=O.[2H]OC([2H])(C)C.[2H]O[2H].[2H][B-]([2H])([2H])[2H].[Na+]
InChIInChI=1S/C3H8O.C3H6O.BH4.Na.H2O/c2*1-3(2)4;;;/h3-4H,1-2H3;1-2H3;1H4;;1H2/q;;-1;+1;/i3D,4D;;1D4;;/hD2
InChIKeyQXNKOUQMEYADPB-HUCLUEELSA-N
XLogP-4.29
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.07
LogP ≤ 5-4.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide?
The IUPAC name of sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide (CID 160546730) is sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide.
What is the SMILES notation for sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide?
The canonical SMILES for sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide is CC(C)=O.[2H]OC([2H])(C)C.[2H]O[2H].[2H][B-]([2H])([2H])[2H].[Na+].
What is the InChIKey of sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide?
The InChIKey is QXNKOUQMEYADPB-HUCLUEELSA-N. The full InChI is InChI=1S/C3H8O.C3H6O.BH4.Na.H2O/c2*1-3(2)4;;;/h3-4H,1-2H3;1-2H3;1H4;;1H2/q;;-1;+1;/i3D,4D;;1D4;;/hD2.
What are the key properties of sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide?
sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide has a molecular weight of 182.07 g/mol, XLogP of -4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;deuterated water;2-deuterio-2-deuteriooxypropane;propan-2-one;tetradeuterioboranuide is sourced from PubChem (CID 160546730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).