3-(cycloundecen-1-yl)-1,2-diazacycloundecene

C20H36N2 — CID 77181552

IUPAC3-(cycloundecen-1-yl)-1,2-diazacycloundecene
SMILESC1=C(C2CCCCCCCC/N=N\2)CCCCCCCCC1
InChIInChI=1S/C20H36N2/c1-2-4-8-12-16-19(15-11-7-3-1)20-17-13-9-5-6-10-14-18-21-22-20/h15,20H,1-14,16-18H2/b19-15?,22-21-
InChIKeyQSUVDMRJEKZQJP-VLEPGWJTSA-N
MW304.52 g/mol
LogP7.00
Rot. Bonds1

About 3-(cycloundecen-1-yl)-1,2-diazacycloundecene

3-(cycloundecen-1-yl)-1,2-diazacycloundecene (PubChem CID 77181552) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 3-(cycloundecen-1-yl)-1,2-diazacycloundecene.

Molecular Properties

Compound Name3-(cycloundecen-1-yl)-1,2-diazacycloundecene
PubChem CID77181552
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name3-(cycloundecen-1-yl)-1,2-diazacycloundecene
SMILESC1=C(C2CCCCCCCC/N=N\2)CCCCCCCCC1
InChIInChI=1S/C20H36N2/c1-2-4-8-12-16-19(15-11-7-3-1)20-17-13-9-5-6-10-14-18-21-22-20/h15,20H,1-14,16-18H2/b19-15?,22-21-
InChIKeyQSUVDMRJEKZQJP-VLEPGWJTSA-N
XLogP7.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 57.00
H-Bond Donors ≤ 50
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-diazacycloundecene?
The IUPAC name of 3-(cycloundecen-1-yl)-1,2-diazacycloundecene (CID 77181552) is 3-(cycloundecen-1-yl)-1,2-diazacycloundecene.
What is the SMILES notation for 3-(cycloundecen-1-yl)-1,2-diazacycloundecene?
The canonical SMILES for 3-(cycloundecen-1-yl)-1,2-diazacycloundecene is C1=C(C2CCCCCCCC/N=N\2)CCCCCCCCC1.
What is the InChIKey of 3-(cycloundecen-1-yl)-1,2-diazacycloundecene?
The InChIKey is QSUVDMRJEKZQJP-VLEPGWJTSA-N. The full InChI is InChI=1S/C20H36N2/c1-2-4-8-12-16-19(15-11-7-3-1)20-17-13-9-5-6-10-14-18-21-22-20/h15,20H,1-14,16-18H2/b19-15?,22-21-.
What are the key properties of 3-(cycloundecen-1-yl)-1,2-diazacycloundecene?
3-(cycloundecen-1-yl)-1,2-diazacycloundecene has a molecular weight of 304.52 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cycloundecen-1-yl)-1,2-diazacycloundecene is sourced from PubChem (CID 77181552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).