3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium

C42H90N4Y-2 — CID 167532829

IUPAC3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium
SMILESC1CC2CC(C1)N2.C1CCNCC1.C1NCC2CC1C2.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.[CH-]1CC[CH-]NC1.[Y]
InChIInChI=1S/2C6H11N.C5H11N.C5H9N.4C5H12.Y/c1-5-2-6(1)4-7-3-5;1-2-5-4-6(3-1)7-5;2*1-2-4-6-5-3-1;4*1-5(2,3)4;/h2*5-7H,1-4H2;6H,1-5H2;2,5-6H,1,3-4H2;4*1-4H3;/q;;;-2;;;;;
InChIKeyCJLCQSQXJAUJFL-UHFFFAOYSA-N
MW740.12 g/mol
LogP11.22
Rot. Bonds

About 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium

3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium (PubChem CID 167532829) has the molecular formula C42H90N4Y-2 and a molecular weight of 740.12 g/mol. Its IUPAC name is 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium.

Molecular Properties

Compound Name3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium
PubChem CID167532829
Molecular FormulaC42H90N4Y-2
Molecular Weight740.12 g/mol
Exact Mass739.62
IUPAC Name3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium
SMILESC1CC2CC(C1)N2.C1CCNCC1.C1NCC2CC1C2.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.[CH-]1CC[CH-]NC1.[Y]
InChIInChI=1S/2C6H11N.C5H11N.C5H9N.4C5H12.Y/c1-5-2-6(1)4-7-3-5;1-2-5-4-6(3-1)7-5;2*1-2-4-6-5-3-1;4*1-5(2,3)4;/h2*5-7H,1-4H2;6H,1-5H2;2,5-6H,1,3-4H2;4*1-4H3;/q;;;-2;;;;;
InChIKeyCJLCQSQXJAUJFL-UHFFFAOYSA-N
XLogP11.22
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.12
LogP ≤ 511.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium?
The IUPAC name of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium (CID 167532829) is 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium.
What is the SMILES notation for 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium?
The canonical SMILES for 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium is C1CC2CC(C1)N2.C1CCNCC1.C1NCC2CC1C2.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.[CH-]1CC[CH-]NC1.[Y].
What is the InChIKey of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium?
The InChIKey is CJLCQSQXJAUJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11N.C5H11N.C5H9N.4C5H12.Y/c1-5-2-6(1)4-7-3-5;1-2-5-4-6(3-1)7-5;2*1-2-4-6-5-3-1;4*1-5(2,3)4;/h2*5-7H,1-4H2;6H,1-5H2;2,5-6H,1,3-4H2;4*1-4H3;/q;;;-2;;;;;.
What are the key properties of 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium?
3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium has a molecular weight of 740.12 g/mol, XLogP of 11.22, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.1]heptane;6-azabicyclo[3.1.1]heptane;tetrakis(2,2-dimethylpropane);piperidine;piperidine-3,6-diide;yttrium is sourced from PubChem (CID 167532829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).