4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane

C19H40N4 — CID 129303697

IUPAC4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane
SMILESCC(C)(C)N1CCN2CCN(C(C)(C)C)C1N(C(C)(C)C)CC2
InChIInChI=1S/C19H40N4/c1-17(2,3)21-13-10-20-11-14-22(18(4,5)6)16(21)23(15-12-20)19(7,8)9/h16H,10-15H2,1-9H3
InChIKeyODLSUJPPHKWPFE-UHFFFAOYSA-N
MW324.56 g/mol
LogP2.90
Rot. Bonds

About 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane

4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane (PubChem CID 129303697) has the molecular formula C19H40N4 and a molecular weight of 324.56 g/mol. Its IUPAC name is 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane.

Molecular Properties

Compound Name4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane
PubChem CID129303697
Molecular FormulaC19H40N4
Molecular Weight324.56 g/mol
Exact Mass324.33
IUPAC Name4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane
SMILESCC(C)(C)N1CCN2CCN(C(C)(C)C)C1N(C(C)(C)C)CC2
InChIInChI=1S/C19H40N4/c1-17(2,3)21-13-10-20-11-14-22(18(4,5)6)16(21)23(15-12-20)19(7,8)9/h16H,10-15H2,1-9H3
InChIKeyODLSUJPPHKWPFE-UHFFFAOYSA-N
XLogP2.90
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-ditert-butyl-2-methylpiperazine
CID 58993903
1,4-ditert-butyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 164706292
(2S,3R)-1-tert-butyl-2,3,4-trimethylpiperazine
CID 168821031
(2S)-1-tert-butyl-2-methyl-4-(trifluoromethyl)piperazine
CID 168820917
1-tert-butyl-2-methylaziridine
CID 15557486
(2S)-1-tert-butyl-2-methyl-4-(2,2,2-trifluoroethyl)piperazine
CID 121261181
1-tert-butyl-4-methyl-2-(trideuteriomethyl)piperazine
CID 170533274
(5S)-4,5-ditert-butyl-1-methyl-1,4-diazepane
CID 171587505
copper(1+);1,4-diazabicyclo[2.2.2]octane
CID 10192600
tris(1,4-diazabicyclo[2.2.2]octane);trihydrate
CID 139060935
1,2,3-tritert-butylpiperazine
CID 166024715
2-tert-butyl-2-azabicyclo[3.2.2]nonane
CID 58465122

Frequently Asked Questions

What is the IUPAC name of 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane?
The IUPAC name of 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane (CID 129303697) is 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane.
What is the SMILES notation for 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane?
The canonical SMILES for 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane is CC(C)(C)N1CCN2CCN(C(C)(C)C)C1N(C(C)(C)C)CC2.
What is the InChIKey of 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane?
The InChIKey is ODLSUJPPHKWPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4/c1-17(2,3)21-13-10-20-11-14-22(18(4,5)6)16(21)23(15-12-20)19(7,8)9/h16H,10-15H2,1-9H3.
What are the key properties of 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane?
4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane has a molecular weight of 324.56 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,11-tritert-butyl-1,4,6,11-tetrazabicyclo[3.3.3]undecane is sourced from PubChem (CID 129303697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).