3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide

C5H12N2 — CID 58095725

IUPAC3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide
SMILES[H]/N=C(\N)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C5H12N2/c1-5(2,3)4(6)7/h1-3H3,(H3,6,7)/i1D3,2D3,3D3
InChIKeyFNHMJTUQUPQWJN-GQALSZNTSA-N
MW109.22 g/mol
LogP0.97
Rot. Bonds

About 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide

3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide (PubChem CID 58095725) has the molecular formula C5H12N2 and a molecular weight of 109.22 g/mol. Its IUPAC name is 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide.

Molecular Properties

Compound Name3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide
PubChem CID58095725
Molecular FormulaC5H12N2
Molecular Weight109.22 g/mol
Exact Mass109.16
IUPAC Name3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide
SMILES[H]/N=C(\N)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C5H12N2/c1-5(2,3)4(6)7/h1-3H3,(H3,6,7)/i1D3,2D3,3D3
InChIKeyFNHMJTUQUPQWJN-GQALSZNTSA-N
XLogP0.97
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.22
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide?
The IUPAC name of 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide (CID 58095725) is 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide.
What is the SMILES notation for 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide?
The canonical SMILES for 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide is [H]/N=C(\N)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide?
The InChIKey is FNHMJTUQUPQWJN-GQALSZNTSA-N. The full InChI is InChI=1S/C5H12N2/c1-5(2,3)4(6)7/h1-3H3,(H3,6,7)/i1D3,2D3,3D3.
What are the key properties of 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide?
3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide has a molecular weight of 109.22 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide is sourced from PubChem (CID 58095725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).