1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium

C15H26N+ — CID 67860651

IUPAC1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium
SMILESC1=C(/[N+]2=C/CCCCCC2)CCCCCC1
InChIInChI=1S/C15H26N/c1-3-7-11-15(12-8-4-1)16-13-9-5-2-6-10-14-16/h11,13H,1-10,12,14H2/q+1/b15-11?,16-13+
InChIKeyQEPQRSRRGSFUPW-QGWOPDBKSA-N
MW220.38 g/mol
LogP4.27
Rot. Bonds1

About 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium

1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium (PubChem CID 67860651) has the molecular formula C15H26N+ and a molecular weight of 220.38 g/mol. Its IUPAC name is 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium.

Molecular Properties

Compound Name1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium
PubChem CID67860651
Molecular FormulaC15H26N+
Molecular Weight220.38 g/mol
Exact Mass220.21
IUPAC Name1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium
SMILESC1=C(/[N+]2=C/CCCCCC2)CCCCCC1
InChIInChI=1S/C15H26N/c1-3-7-11-15(12-8-4-1)16-13-9-5-2-6-10-14-16/h11,13H,1-10,12,14H2/q+1/b15-11?,16-13+
InChIKeyQEPQRSRRGSFUPW-QGWOPDBKSA-N
XLogP4.27
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.38
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium?
The IUPAC name of 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium (CID 67860651) is 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium.
What is the SMILES notation for 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium?
The canonical SMILES for 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium is C1=C(/[N+]2=C/CCCCCC2)CCCCCC1.
What is the InChIKey of 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium?
The InChIKey is QEPQRSRRGSFUPW-QGWOPDBKSA-N. The full InChI is InChI=1S/C15H26N/c1-3-7-11-15(12-8-4-1)16-13-9-5-2-6-10-14-16/h11,13H,1-10,12,14H2/q+1/b15-11?,16-13+.
What are the key properties of 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium?
1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium has a molecular weight of 220.38 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloocten-1-yl)-2,3,4,5,6,7-hexahydroazocin-1-ium is sourced from PubChem (CID 67860651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).