1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine

C13H28N2 — CID 90134318

IUPAC1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine
SMILES[2H]C1([2H])N(C(C)(C)C)C([2H])([2H])C([2H])(C)N(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C13H28N2/c1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7/h11H,8-10H2,1-7H3/i8D2,9D2,10D2,11D
InChIKeyZADJOWHTVVNCNM-UISBTFFKSA-N
MW219.42 g/mol
LogP2.59
Rot. Bonds

About 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine

1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine (PubChem CID 90134318) has the molecular formula C13H28N2 and a molecular weight of 219.42 g/mol. Its IUPAC name is 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine.

Molecular Properties

Compound Name1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine
PubChem CID90134318
Molecular FormulaC13H28N2
Molecular Weight219.42 g/mol
Exact Mass219.27
IUPAC Name1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine
SMILES[2H]C1([2H])N(C(C)(C)C)C([2H])([2H])C([2H])(C)N(C(C)(C)C)C1([2H])[2H]
InChIInChI=1S/C13H28N2/c1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7/h11H,8-10H2,1-7H3/i8D2,9D2,10D2,11D
InChIKeyZADJOWHTVVNCNM-UISBTFFKSA-N
XLogP2.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine?
The IUPAC name of 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine (CID 90134318) is 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine.
What is the SMILES notation for 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine?
The canonical SMILES for 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine is [2H]C1([2H])N(C(C)(C)C)C([2H])([2H])C([2H])(C)N(C(C)(C)C)C1([2H])[2H].
What is the InChIKey of 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine?
The InChIKey is ZADJOWHTVVNCNM-UISBTFFKSA-N. The full InChI is InChI=1S/C13H28N2/c1-11-10-14(12(2,3)4)8-9-15(11)13(5,6)7/h11H,8-10H2,1-7H3/i8D2,9D2,10D2,11D.
What are the key properties of 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine?
1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine has a molecular weight of 219.42 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2,2,3,3,5,5,6-heptadeuterio-6-methylpiperazine is sourced from PubChem (CID 90134318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).