3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene

C20H34N2 — CID 159963940

IUPAC3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene
SMILESC1=CCCCC(C2=CCCCCCCCCC2)=NNCCC1
InChIInChI=1S/C20H34N2/c1-2-4-8-12-16-19(15-11-7-3-1)20-17-13-9-5-6-10-14-18-21-22-20/h5-6,15,21H,1-4,7-14,16-18H2
InChIKeyODRJZSKGIONICO-UHFFFAOYSA-N
MW302.51 g/mol
LogP5.90
Rot. Bonds1

About 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene

3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene (PubChem CID 159963940) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene.

Molecular Properties

Compound Name3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene
PubChem CID159963940
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene
SMILESC1=CCCCC(C2=CCCCCCCCCC2)=NNCCC1
InChIInChI=1S/C20H34N2/c1-2-4-8-12-16-19(15-11-7-3-1)20-17-13-9-5-6-10-14-18-21-22-20/h5-6,15,21H,1-4,7-14,16-18H2
InChIKeyODRJZSKGIONICO-UHFFFAOYSA-N
XLogP5.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene?
The IUPAC name of 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene (CID 159963940) is 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene.
What is the SMILES notation for 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene?
The canonical SMILES for 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene is C1=CCCCC(C2=CCCCCCCCCC2)=NNCCC1.
What is the InChIKey of 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene?
The InChIKey is ODRJZSKGIONICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2/c1-2-4-8-12-16-19(15-11-7-3-1)20-17-13-9-5-6-10-14-18-21-22-20/h5-6,15,21H,1-4,7-14,16-18H2.
What are the key properties of 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene?
3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene has a molecular weight of 302.51 g/mol, XLogP of 5.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloundecen-1-yl)-1,2-diazacycloundeca-2,7-diene is sourced from PubChem (CID 159963940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).