3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine

C18H32N2 — CID 77181591

IUPAC3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine
SMILESC1=C(C2CCCCCCC/N=N/2)CCCCCCCC1
InChIInChI=1S/C18H32N2/c1-2-5-9-13-17(14-10-6-3-1)18-15-11-7-4-8-12-16-19-20-18/h13,18H,1-12,14-16H2/b17-13?,20-19+
InChIKeyZYARHAPWPJODFU-CVMUMOIMSA-N
MW276.47 g/mol
LogP6.22
Rot. Bonds1

About 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine

3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine (PubChem CID 77181591) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine.

Molecular Properties

Compound Name3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine
PubChem CID77181591
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine
SMILESC1=C(C2CCCCCCC/N=N/2)CCCCCCCC1
InChIInChI=1S/C18H32N2/c1-2-5-9-13-17(14-10-6-3-1)18-15-11-7-4-8-12-16-19-20-18/h13,18H,1-12,14-16H2/b17-13?,20-19+
InChIKeyZYARHAPWPJODFU-CVMUMOIMSA-N
XLogP6.22
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.47
LogP ≤ 56.22
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-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine?
The IUPAC name of 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine (CID 77181591) is 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine.
What is the SMILES notation for 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine?
The canonical SMILES for 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine is C1=C(C2CCCCCCC/N=N/2)CCCCCCCC1.
What is the InChIKey of 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine?
The InChIKey is ZYARHAPWPJODFU-CVMUMOIMSA-N. The full InChI is InChI=1S/C18H32N2/c1-2-5-9-13-17(14-10-6-3-1)18-15-11-7-4-8-12-16-19-20-18/h13,18H,1-12,14-16H2/b17-13?,20-19+.
What are the key properties of 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine?
3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine has a molecular weight of 276.47 g/mol, XLogP of 6.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclodecen-1-yl)-3,4,5,6,7,8,9,10-octahydrodiazecine is sourced from PubChem (CID 77181591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).