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

C5H13ClN2 — CID 158084062

IUPAC3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C5H12N2.ClH/c1-5(2,3)4(6)7;/h1-3H3,(H3,6,7);1H/i1D3,2D3,3D3;
InChIKeyARDGQYVTLGUJII-KYRNGWDOSA-N
MW145.68 g/mol
LogP1.39
Rot. Bonds

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

3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride (PubChem CID 158084062) has the molecular formula C5H13ClN2 and a molecular weight of 145.68 g/mol. Its IUPAC name is 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride.

Molecular Properties

Compound Name3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride
PubChem CID158084062
Molecular FormulaC5H13ClN2
Molecular Weight145.68 g/mol
Exact Mass145.13
IUPAC Name3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride
SMILESCl.[H]/N=C(\N)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C5H12N2.ClH/c1-5(2,3)4(6)7;/h1-3H3,(H3,6,7);1H/i1D3,2D3,3D3;
InChIKeyARDGQYVTLGUJII-KYRNGWDOSA-N
XLogP1.39
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.68
LogP ≤ 51.39
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;hydrochloride?
The IUPAC name of 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride (CID 158084062) is 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride.
What is the SMILES notation for 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride?
The canonical SMILES for 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride is Cl.[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;hydrochloride?
The InChIKey is ARDGQYVTLGUJII-KYRNGWDOSA-N. The full InChI is InChI=1S/C5H12N2.ClH/c1-5(2,3)4(6)7;/h1-3H3,(H3,6,7);1H/i1D3,2D3,3D3;.
What are the key properties of 3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride?
3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propanimidamide;hydrochloride has a molecular weight of 145.68 g/mol, XLogP of 1.39, 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;hydrochloride is sourced from PubChem (CID 158084062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).