4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene

C20H36N2 — CID 77211482

IUPAC4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene
SMILESC1=C(C2=NCNCCCCCCC2)CCCCCCCCC1
InChIInChI=1S/C20H36N2/c1-2-4-7-11-15-19(14-10-6-3-1)20-16-12-8-5-9-13-17-21-18-22-20/h14,21H,1-13,15-18H2
InChIKeyORMSVQRDKUELGM-UHFFFAOYSA-N
MW304.52 g/mol
LogP5.78
Rot. Bonds1

About 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene

4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene (PubChem CID 77211482) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene.

Molecular Properties

Compound Name4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene
PubChem CID77211482
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene
SMILESC1=C(C2=NCNCCCCCCC2)CCCCCCCCC1
InChIInChI=1S/C20H36N2/c1-2-4-7-11-15-19(14-10-6-3-1)20-16-12-8-5-9-13-17-21-18-22-20/h14,21H,1-13,15-18H2
InChIKeyORMSVQRDKUELGM-UHFFFAOYSA-N
XLogP5.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene?
The IUPAC name of 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene (CID 77211482) is 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene.
What is the SMILES notation for 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene?
The canonical SMILES for 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene is C1=C(C2=NCNCCCCCCC2)CCCCCCCCC1.
What is the InChIKey of 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene?
The InChIKey is ORMSVQRDKUELGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2/c1-2-4-7-11-15-19(14-10-6-3-1)20-16-12-8-5-9-13-17-21-18-22-20/h14,21H,1-13,15-18H2.
What are the key properties of 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene?
4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene has a molecular weight of 304.52 g/mol, XLogP of 5.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cycloundecen-1-yl)-1,3-diazacycloundec-3-ene is sourced from PubChem (CID 77211482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).