4-azatricyclo[22.3.1.04,9]octacos-18-ene

C27H49N — CID 54422722

IUPAC4-azatricyclo[22.3.1.04,9]octacos-18-ene
SMILESC1=CCCCCC2CCCC(CCN3CCCCC3CCCCCCCC1)C2
InChIInChI=1S/C27H49N/c1-2-4-6-8-10-12-19-27-20-13-14-22-28(27)23-21-26-18-15-17-25(24-26)16-11-9-7-5-3-1/h3,5,25-27H,1-2,4,6-24H2
InChIKeyWBYBDYREXOJFOB-UHFFFAOYSA-N
MW387.70 g/mol
LogP8.29
Rot. Bonds

About 4-azatricyclo[22.3.1.04,9]octacos-18-ene

4-azatricyclo[22.3.1.04,9]octacos-18-ene (PubChem CID 54422722) has the molecular formula C27H49N and a molecular weight of 387.70 g/mol. Its IUPAC name is 4-azatricyclo[22.3.1.04,9]octacos-18-ene.

Molecular Properties

Compound Name4-azatricyclo[22.3.1.04,9]octacos-18-ene
PubChem CID54422722
Molecular FormulaC27H49N
Molecular Weight387.70 g/mol
Exact Mass387.39
IUPAC Name4-azatricyclo[22.3.1.04,9]octacos-18-ene
SMILESC1=CCCCCC2CCCC(CCN3CCCCC3CCCCCCCC1)C2
InChIInChI=1S/C27H49N/c1-2-4-6-8-10-12-19-27-20-13-14-22-28(27)23-21-26-18-15-17-25(24-26)16-11-9-7-5-3-1/h3,5,25-27H,1-2,4,6-24H2
InChIKeyWBYBDYREXOJFOB-UHFFFAOYSA-N
XLogP8.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.70
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The IUPAC name of 4-azatricyclo[22.3.1.04,9]octacos-18-ene (CID 54422722) is 4-azatricyclo[22.3.1.04,9]octacos-18-ene.
What is the SMILES notation for 4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The canonical SMILES for 4-azatricyclo[22.3.1.04,9]octacos-18-ene is C1=CCCCCC2CCCC(CCN3CCCCC3CCCCCCCC1)C2.
What is the InChIKey of 4-azatricyclo[22.3.1.04,9]octacos-18-ene?
The InChIKey is WBYBDYREXOJFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N/c1-2-4-6-8-10-12-19-27-20-13-14-22-28(27)23-21-26-18-15-17-25(24-26)16-11-9-7-5-3-1/h3,5,25-27H,1-2,4,6-24H2.
What are the key properties of 4-azatricyclo[22.3.1.04,9]octacos-18-ene?
4-azatricyclo[22.3.1.04,9]octacos-18-ene has a molecular weight of 387.70 g/mol, XLogP of 8.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[22.3.1.04,9]octacos-18-ene is sourced from PubChem (CID 54422722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).