1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane

C21H44N2 — CID 146554020

IUPAC1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane
SMILESCC1CC(C)(C)N(C(C)(C)C)C(C)(C)CC(C)(C)N1C(C)(C)C
InChIInChI=1S/C21H44N2/c1-16-14-19(8,9)23(18(5,6)7)21(12,13)15-20(10,11)22(16)17(2,3)4/h16H,14-15H2,1-13H3
InChIKeyIQGLECRBVADAMM-UHFFFAOYSA-N
MW324.60 g/mol
LogP5.71
Rot. Bonds

About 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane

1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane (PubChem CID 146554020) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane.

Molecular Properties

Compound Name1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane
PubChem CID146554020
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Name1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane
SMILESCC1CC(C)(C)N(C(C)(C)C)C(C)(C)CC(C)(C)N1C(C)(C)C
InChIInChI=1S/C21H44N2/c1-16-14-19(8,9)23(18(5,6)7)21(12,13)15-20(10,11)22(16)17(2,3)4/h16H,14-15H2,1-13H3
InChIKeyIQGLECRBVADAMM-UHFFFAOYSA-N
XLogP5.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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bis(1-tert-butyl-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
CID 172808816
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CID 139454004
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1-tert-butyl-2,4,6-trimethylazocane
CID 166882089
1,4-ditert-butyl-5,5,7-trimethyl-1,4-diazocane
CID 138627615
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Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane?
The IUPAC name of 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane (CID 146554020) is 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane.
What is the SMILES notation for 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane?
The canonical SMILES for 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane is CC1CC(C)(C)N(C(C)(C)C)C(C)(C)CC(C)(C)N1C(C)(C)C.
What is the InChIKey of 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane?
The InChIKey is IQGLECRBVADAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2/c1-16-14-19(8,9)23(18(5,6)7)21(12,13)15-20(10,11)22(16)17(2,3)4/h16H,14-15H2,1-13H3.
What are the key properties of 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane?
1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane has a molecular weight of 324.60 g/mol, XLogP of 5.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2,2,4,4,6,6,8-heptamethyl-1,5-diazocane is sourced from PubChem (CID 146554020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).