1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane

C18H36N3+ — CID 139070204

IUPAC1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCCCCCCCCCCC[N+]12CCN3CCN(CC1)C32
InChIInChI=1S/C18H36N3/c1-2-3-4-5-6-7-8-9-10-15-21-16-13-19-11-12-20(14-17-21)18(19)21/h18H,2-17H2,1H3/q+1
InChIKeyAVAGNTBWOWFINC-UHFFFAOYSA-N
MW294.51 g/mol
LogP3.26
Rot. Bonds10

About 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane

1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane (PubChem CID 139070204) has the molecular formula C18H36N3+ and a molecular weight of 294.51 g/mol. Its IUPAC name is 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane.

Molecular Properties

Compound Name1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane
PubChem CID139070204
Molecular FormulaC18H36N3+
Molecular Weight294.51 g/mol
Exact Mass294.29
IUPAC Name1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane
SMILESCCCCCCCCCCC[N+]12CCN3CCN(CC1)C32
InChIInChI=1S/C18H36N3/c1-2-3-4-5-6-7-8-9-10-15-21-16-13-19-11-12-20(14-17-21)18(19)21/h18H,2-17H2,1H3/q+1
InChIKeyAVAGNTBWOWFINC-UHFFFAOYSA-N
XLogP3.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-hexadecyl-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane iodide
CID 10674134
1,1-didecylaziridin-1-ium
CID 87392693
1,4-dimethyl-1,4-di(tetradecyl)piperazine-1,4-diium
CID 101485350
1-hexadecyl-4-[2-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 102232931
1-dodecyl-1,4-dimethylpiperazin-1-ium
CID 68979496
1,4-dimethyl-1-tetracosylpiperazin-1-ium
CID 68978139
2-iodo-1-octyl-1-azoniabicyclo[2.2.2]octane
CID 22461623
1-(8-phenyloctyl)-4,7,10-triaza-1-azoniatetracyclo[5.5.2.04,13.010,14]tetradecane
CID 142518856
1-hexadecyl-1-azoniabicyclo[2.2.2]octane
CID 10404783
1-nonyl-1-propylpyrrolidin-1-ium fluoride
CID 171570761
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872

Frequently Asked Questions

What is the IUPAC name of 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane?
The IUPAC name of 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane (CID 139070204) is 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane.
What is the SMILES notation for 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane?
The canonical SMILES for 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane is CCCCCCCCCCC[N+]12CCN3CCN(CC1)C32.
What is the InChIKey of 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane?
The InChIKey is AVAGNTBWOWFINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N3/c1-2-3-4-5-6-7-8-9-10-15-21-16-13-19-11-12-20(14-17-21)18(19)21/h18H,2-17H2,1H3/q+1.
What are the key properties of 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane?
1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane has a molecular weight of 294.51 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-undecyl-4,7-diaza-1-azoniatricyclo[5.2.1.04,10]decane is sourced from PubChem (CID 139070204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).