7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium

C17H32N3+ — CID 77199805

IUPAC7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium
SMILESC1=C(/[N+]2=C/CNCCNCCC2)CCCCCCCC1
InChIInChI=1S/C17H32N3/c1-2-4-6-9-17(10-7-5-3-1)20-15-8-11-18-12-13-19-14-16-20/h9,16,18-19H,1-8,10-15H2/q+1/b17-9?,20-16+
InChIKeyAHKZVQZKNIAUNX-LUNAVQQNSA-N
MW278.46 g/mol
LogP2.67
Rot. Bonds1

About 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium

7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium (PubChem CID 77199805) has the molecular formula C17H32N3+ and a molecular weight of 278.46 g/mol. Its IUPAC name is 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium.

Molecular Properties

Compound Name7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium
PubChem CID77199805
Molecular FormulaC17H32N3+
Molecular Weight278.46 g/mol
Exact Mass278.26
IUPAC Name7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium
SMILESC1=C(/[N+]2=C/CNCCNCCC2)CCCCCCCC1
InChIInChI=1S/C17H32N3/c1-2-4-6-9-17(10-7-5-3-1)20-15-8-11-18-12-13-19-14-16-20/h9,16,18-19H,1-8,10-15H2/q+1/b17-9?,20-16+
InChIKeyAHKZVQZKNIAUNX-LUNAVQQNSA-N
XLogP2.67
TPSA27.07 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium?
The IUPAC name of 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium (CID 77199805) is 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium.
What is the SMILES notation for 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium?
The canonical SMILES for 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium is C1=C(/[N+]2=C/CNCCNCCC2)CCCCCCCC1.
What is the InChIKey of 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium?
The InChIKey is AHKZVQZKNIAUNX-LUNAVQQNSA-N. The full InChI is InChI=1S/C17H32N3/c1-2-4-6-9-17(10-7-5-3-1)20-15-8-11-18-12-13-19-14-16-20/h9,16,18-19H,1-8,10-15H2/q+1/b17-9?,20-16+.
What are the key properties of 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium?
7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium has a molecular weight of 278.46 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclodecen-1-yl)-1,2,3,4,5,8,9,10-octahydro-1,4,7-triazecin-7-ium is sourced from PubChem (CID 77199805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).