3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)

C34H72N6 — CID 167586028

IUPAC3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)
SMILESCC(C)N1CC2CCC(C1)N2C(C)C.CC(C)N1CCN(C(C)C)C(C)C1.CC(C)N1CCN(C(C)C)C(C)C1
InChIInChI=1S/C12H24N2.2C11H24N2/c1-9(2)13-7-11-5-6-12(8-13)14(11)10(3)4;2*1-9(2)12-6-7-13(10(3)4)11(5)8-12/h9-12H,5-8H2,1-4H3;2*9-11H,6-8H2,1-5H3
InChIKeyHUVGLXGZCSKRSV-UHFFFAOYSA-N
MW564.99 g/mol
LogP5.57
Rot. Bonds6

About 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)

3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine) (PubChem CID 167586028) has the molecular formula C34H72N6 and a molecular weight of 564.99 g/mol. Its IUPAC name is 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine).

Molecular Properties

Compound Name3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)
PubChem CID167586028
Molecular FormulaC34H72N6
Molecular Weight564.99 g/mol
Exact Mass564.58
IUPAC Name3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)
SMILESCC(C)N1CC2CCC(C1)N2C(C)C.CC(C)N1CCN(C(C)C)C(C)C1.CC(C)N1CCN(C(C)C)C(C)C1
InChIInChI=1S/C12H24N2.2C11H24N2/c1-9(2)13-7-11-5-6-12(8-13)14(11)10(3)4;2*1-9(2)12-6-7-13(10(3)4)11(5)8-12/h9-12H,5-8H2,1-4H3;2*9-11H,6-8H2,1-5H3
InChIKeyHUVGLXGZCSKRSV-UHFFFAOYSA-N
XLogP5.57
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.99
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)?
The IUPAC name of 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine) (CID 167586028) is 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine).
What is the SMILES notation for 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)?
The canonical SMILES for 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine) is CC(C)N1CC2CCC(C1)N2C(C)C.CC(C)N1CCN(C(C)C)C(C)C1.CC(C)N1CCN(C(C)C)C(C)C1.
What is the InChIKey of 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)?
The InChIKey is HUVGLXGZCSKRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.2C11H24N2/c1-9(2)13-7-11-5-6-12(8-13)14(11)10(3)4;2*1-9(2)12-6-7-13(10(3)4)11(5)8-12/h9-12H,5-8H2,1-4H3;2*9-11H,6-8H2,1-5H3.
What are the key properties of 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine)?
3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine) has a molecular weight of 564.99 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-di(propan-2-yl)-3,8-diazabicyclo[3.2.1]octane;bis(2-methyl-1,4-di(propan-2-yl)piperazine) is sourced from PubChem (CID 167586028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).