trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium

C3H8N+ — CID 173056394

IUPACtrideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium
SMILES[2H]C([2H])=C([2H])C([2H])([2H])[N+]([2H])([2H])[2H]
InChIInChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2/p+1/i1D2,2D,3D2/hD3
InChIKeyVVJKKWFAADXIJK-BQTWOVQESA-O
MW66.15 g/mol
LogP-0.59
Rot. Bonds2

About trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium

trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium (PubChem CID 173056394) has the molecular formula C3H8N+ and a molecular weight of 66.15 g/mol. Its IUPAC name is trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium.

Molecular Properties

Compound Nametrideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium
PubChem CID173056394
Molecular FormulaC3H8N+
Molecular Weight66.15 g/mol
Exact Mass66.12
IUPAC Nametrideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium
SMILES[2H]C([2H])=C([2H])C([2H])([2H])[N+]([2H])([2H])[2H]
InChIInChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2/p+1/i1D2,2D,3D2/hD3
InChIKeyVVJKKWFAADXIJK-BQTWOVQESA-O
XLogP-0.59
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50066.15
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(E)-1,1,2,3,4,4-hexadeuteriobut-2-ene-1,4-diol;molecular hydrogen;molecular iodine;1,1,2,3,3-pentadeuterioprop-2-en-1-ol
CID 160988256
tributyl(1,1,2,3,3-pentadeuterioprop-2-enyl)phosphanium
CID 171395258
1,1,4,4-tetradeuteriobuta-1,3-diene
CID 517868
1,1,2-trideuteriohex-1-en-3-one
CID 171391309
1,1,2-trideuteriooct-1-en-3-ol
CID 171391312
2,2-dideuteriobut-3-en-1-ol
CID 10606693
1-ethenyl-4-(methylsulfanylmethyl)cyclohexan-1-ol
CID 130834783
1,1-dideuteriopent-1-ene
CID 90475000
1,1-dideuterio-2-ethoxyethene
CID 59865301
1-(3-deuterioprop-2-enoxy)propan-2-ol
CID 59895552
tert-butyl-(2,3-dideuterioprop-2-enoxy)-dimethylsilane
CID 16687272
1,1,1,3,3-pentadeuterionon-8-en-2-one
CID 10351822

Frequently Asked Questions

What is the IUPAC name of trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium?
The IUPAC name of trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium (CID 173056394) is trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium.
What is the SMILES notation for trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium?
The canonical SMILES for trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium is [2H]C([2H])=C([2H])C([2H])([2H])[N+]([2H])([2H])[2H].
What is the InChIKey of trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium?
The InChIKey is VVJKKWFAADXIJK-BQTWOVQESA-O. The full InChI is InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2/p+1/i1D2,2D,3D2/hD3.
What are the key properties of trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium?
trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium has a molecular weight of 66.15 g/mol, XLogP of -0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trideuterio(1,1,2,3,3-pentadeuterioprop-2-enyl)azanium is sourced from PubChem (CID 173056394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).