1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene

C13H22N+ — CID 123271073

IUPAC1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene
SMILESCC1C=CC/C=[N+](/C)CC(C)C=CC1
InChIInChI=1S/C13H22N/c1-12-7-4-5-10-14(3)11-13(2)9-6-8-12/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3/q+1/b7-4?,9-6?,14-10-
InChIKeyYFIWFKZGYLRLEG-ADQHCYQNSA-N
MW192.33 g/mol
LogP2.88
Rot. Bonds

About 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene

1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene (PubChem CID 123271073) has the molecular formula C13H22N+ and a molecular weight of 192.33 g/mol. Its IUPAC name is 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene.

Molecular Properties

Compound Name1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene
PubChem CID123271073
Molecular FormulaC13H22N+
Molecular Weight192.33 g/mol
Exact Mass192.17
IUPAC Name1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene
SMILESCC1C=CC/C=[N+](/C)CC(C)C=CC1
InChIInChI=1S/C13H22N/c1-12-7-4-5-10-14(3)11-13(2)9-6-8-12/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3/q+1/b7-4?,9-6?,14-10-
InChIKeyYFIWFKZGYLRLEG-ADQHCYQNSA-N
XLogP2.88
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 20436153
(4E,8E)-2,2,11-trimethyl-1-azacyclododeca-4,8,12-triene
CID 22811541
3,12,12-Trimethyl-1-aza-1,5,9-cyclododecatriene
CID 53687623
(10aR)-10a-methyl-3,4,7,10-tetrahydropyrido[1,2-a]azepin-5-ium
CID 58850616
(Z)-N,2,2,6-tetramethylhept-3-en-1-imine
CID 88576886
(Z)-N,4-dimethylhex-2-en-1-imine
CID 89195551
(E)-N,2-dimethylhex-4-en-1-imine
CID 89899370
Hex-4-enylidene-methyl-propylazanium
CID 90967761
N-[(E)-3-methyloct-4-enyl]ethanimine
CID 117710360
5,6-Dimethylhepta-2,5-dienylidene(dimethyl)azanium
CID 123155771
3,6-Dimethyl-1-prop-1-enyl-3,4-dihydropyridin-1-ium
CID 123180711
N,5-dimethylhex-2-en-1-imine
CID 123214570

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene?
The IUPAC name of 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene (CID 123271073) is 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene.
What is the SMILES notation for 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene?
The canonical SMILES for 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene is CC1C=CC/C=[N+](/C)CC(C)C=CC1.
What is the InChIKey of 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene?
The InChIKey is YFIWFKZGYLRLEG-ADQHCYQNSA-N. The full InChI is InChI=1S/C13H22N/c1-12-7-4-5-10-14(3)11-13(2)9-6-8-12/h4,6-7,9-10,12-13H,5,8,11H2,1-3H3/q+1/b7-4?,9-6?,14-10-.
What are the key properties of 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene?
1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene has a molecular weight of 192.33 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-1-azoniacycloundeca-4,8,11-triene is sourced from PubChem (CID 123271073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).