1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane

C10H21N4+ — CID 3653775

IUPAC1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
SMILESCCCC[N+]12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C10H21N4/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h2-10H2,1H3/q+1
InChIKeyPWYBQPFBSCKBJN-UHFFFAOYSA-N
MW197.31 g/mol
LogP0.30
Rot. Bonds3

About 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane

1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane (PubChem CID 3653775) has the molecular formula C10H21N4+ and a molecular weight of 197.31 g/mol. Its IUPAC name is 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
PubChem CID3653775
Molecular FormulaC10H21N4+
Molecular Weight197.31 g/mol
Exact Mass197.18
IUPAC Name1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
SMILESCCCC[N+]12CN3CN(CN(C3)C1)C2
InChIInChI=1S/C10H21N4/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h2-10H2,1H3/q+1
InChIKeyPWYBQPFBSCKBJN-UHFFFAOYSA-N
XLogP0.30
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butan-1-amine;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 20569147
1-butyl-1-azoniabicyclo[2.2.2]octane bromide
CID 71437460
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-hexadecyl-1-azoniabicyclo[2.2.2]octane
CID 10404783
manganese;tetracosane
CID 175605770
hexakis(decane);manganese
CID 173234782
1-butyl-1-ethyl-3-methyl-2H-imidazol-1-ium bromide
CID 159090205
1-butyl-1-azoniabicyclo[2.2.2]octan-3-ol iodide
CID 163329900
1-butyl-1,2-dimethylaziridin-1-ium
CID 123689120
1-butyl-1-methylpyrrolidin-1-ium iodide
CID 11076461
1-octyl-4-[(E)-4-(4-octyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)but-2-enyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 162703008
trioctyl-[3-[4-[3-(trioctylazaniumyl)propyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]propyl]azanium tetrabromide
CID 10260794

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane (CID 3653775) is 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane is CCCC[N+]12CN3CN(CN(C3)C1)C2.
What is the InChIKey of 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
The InChIKey is PWYBQPFBSCKBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N4/c1-2-3-4-14-8-11-5-12(9-14)7-13(6-11)10-14/h2-10H2,1H3/q+1.
What are the key properties of 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane has a molecular weight of 197.31 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 3653775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).