(3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene

C20H36N2 — CID 87214804

IUPAC(3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene
SMILESC1=C(C2=N/CNCCCCCCC/2)\CCCCCCCCC/1
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/b19-14+,22-20+
InChIKeyORMSVQRDKUELGM-YBZPNBJWSA-N
MW304.52 g/mol
LogP5.78
Rot. Bonds1

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

(3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene (PubChem CID 87214804) has the molecular formula C20H36N2 and a molecular weight of 304.52 g/mol. Its IUPAC name is (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene.

Molecular Properties

Compound Name(3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene
PubChem CID87214804
Molecular FormulaC20H36N2
Molecular Weight304.52 g/mol
Exact Mass304.29
IUPAC Name(3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene
SMILESC1=C(C2=N/CNCCCCCCC/2)\CCCCCCCCC/1
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/b19-14+,22-20+
InChIKeyORMSVQRDKUELGM-YBZPNBJWSA-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 (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene?
The IUPAC name of (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene (CID 87214804) is (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene.
What is the SMILES notation for (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene?
The canonical SMILES for (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene is C1=C(C2=N/CNCCCCCCC/2)\CCCCCCCCC/1.
What is the InChIKey of (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene?
The InChIKey is ORMSVQRDKUELGM-YBZPNBJWSA-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/b19-14+,22-20+.
What are the key properties of (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene?
(3E)-4-[(1E)-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 (3E)-4-[(1E)-cycloundecen-1-yl]-1,3-diazacycloundec-3-ene is sourced from PubChem (CID 87214804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).