2,2,5,7,7-pentamethyl-1,4-diazocine

C11H18N2 — CID 90732409

IUPAC2,2,5,7,7-pentamethyl-1,4-diazocine
SMILESCC1=CC(C)(C)/C=N\C(C)(C)/C=N\1
InChIInChI=1S/C11H18N2/c1-9-6-10(2,3)7-13-11(4,5)8-12-9/h6-8H,1-5H3/b9-6?,12-8-,13-7-
InChIKeyGNEMPMGYUDRUIS-ZSBBOFLISA-N
MW178.28 g/mol
LogP2.85
Rot. Bonds

About 2,2,5,7,7-pentamethyl-1,4-diazocine

2,2,5,7,7-pentamethyl-1,4-diazocine (PubChem CID 90732409) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,2,5,7,7-pentamethyl-1,4-diazocine.

Molecular Properties

Compound Name2,2,5,7,7-pentamethyl-1,4-diazocine
PubChem CID90732409
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2,2,5,7,7-pentamethyl-1,4-diazocine
SMILESCC1=CC(C)(C)/C=N\C(C)(C)/C=N\1
InChIInChI=1S/C11H18N2/c1-9-6-10(2,3)7-13-11(4,5)8-12-9/h6-8H,1-5H3/b9-6?,12-8-,13-7-
InChIKeyGNEMPMGYUDRUIS-ZSBBOFLISA-N
XLogP2.85
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,7,7-pentamethyl-1,4-diazocine?
The IUPAC name of 2,2,5,7,7-pentamethyl-1,4-diazocine (CID 90732409) is 2,2,5,7,7-pentamethyl-1,4-diazocine.
What is the SMILES notation for 2,2,5,7,7-pentamethyl-1,4-diazocine?
The canonical SMILES for 2,2,5,7,7-pentamethyl-1,4-diazocine is CC1=CC(C)(C)/C=N\C(C)(C)/C=N\1.
What is the InChIKey of 2,2,5,7,7-pentamethyl-1,4-diazocine?
The InChIKey is GNEMPMGYUDRUIS-ZSBBOFLISA-N. The full InChI is InChI=1S/C11H18N2/c1-9-6-10(2,3)7-13-11(4,5)8-12-9/h6-8H,1-5H3/b9-6?,12-8-,13-7-.
What are the key properties of 2,2,5,7,7-pentamethyl-1,4-diazocine?
2,2,5,7,7-pentamethyl-1,4-diazocine has a molecular weight of 178.28 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,7,7-pentamethyl-1,4-diazocine is sourced from PubChem (CID 90732409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).