2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene

C12H16N+ — CID 123284079

IUPAC2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene
SMILESCCC1=CC=CC=CC(CC)=[N+]=C1
InChIInChI=1S/C12H16N/c1-3-11-8-6-5-7-9-12(4-2)13-10-11/h5-10H,3-4H2,1-2H3/q+1
InChIKeyGKLLEUBIEJKBBT-UHFFFAOYSA-N
MW174.27 g/mol
LogP2.44
Rot. Bonds2

About 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene

2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene (PubChem CID 123284079) has the molecular formula C12H16N+ and a molecular weight of 174.27 g/mol. Its IUPAC name is 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene
PubChem CID123284079
Molecular FormulaC12H16N+
Molecular Weight174.27 g/mol
Exact Mass174.13
IUPAC Name2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene
SMILESCCC1=CC=CC=CC(CC)=[N+]=C1
InChIInChI=1S/C12H16N/c1-3-11-8-6-5-7-9-12(4-2)13-10-11/h5-10H,3-4H2,1-2H3/q+1
InChIKeyGKLLEUBIEJKBBT-UHFFFAOYSA-N
XLogP2.44
TPSA14.10 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene?
The IUPAC name of 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene (CID 123284079) is 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene.
What is the SMILES notation for 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene?
The canonical SMILES for 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene is CCC1=CC=CC=CC(CC)=[N+]=C1.
What is the InChIKey of 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene?
The InChIKey is GKLLEUBIEJKBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N/c1-3-11-8-6-5-7-9-12(4-2)13-10-11/h5-10H,3-4H2,1-2H3/q+1.
What are the key properties of 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene?
2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene has a molecular weight of 174.27 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diethyl-1-azoniacyclonona-1,3,5,7,9-pentaene is sourced from PubChem (CID 123284079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).