3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene

C12H21N5 — CID 173031397

IUPAC3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene
SMILESCCCCC1CC(CC)Nc2ncnc(n2)N1
InChIInChI=1S/C12H21N5/c1-3-5-6-10-7-9(4-2)15-11-13-8-14-12(16-10)17-11/h8-10H,3-7H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyBDSFMONRYAQDLI-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.44
Rot. Bonds4

About 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene

3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene (PubChem CID 173031397) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene.

Molecular Properties

Compound Name3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene
PubChem CID173031397
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Name3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene
SMILESCCCCC1CC(CC)Nc2ncnc(n2)N1
InChIInChI=1S/C12H21N5/c1-3-5-6-10-7-9(4-2)15-11-13-8-14-12(16-10)17-11/h8-10H,3-7H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyBDSFMONRYAQDLI-UHFFFAOYSA-N
XLogP2.44
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene with MolForge

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Related Compounds

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CID 15548608
(2S,5S)-2-ethyl-5-pentylpyrrolidine
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(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596059
3-pentyl-1,2-thiazolidine 1,1-dioxide
CID 156697897
(2R,6S)-2,6-dibutylpiperidin-4-one
CID 24773544
4-(4-butylcyclohexyl)-6-chloropyrimidine
CID 121205634
4-butyl-1-deuterioimidazolidin-2-one
CID 139901383
2,5-dibutyl-4,5-dihydro-1H-imidazole
CID 88688688
6-butyl-2-methylsulfanyl-1,3-diazinan-4-one
CID 74561454
2-[2-(4-butylphenyl)ethyl]-4-ethylpiperidine
CID 114426186
6-butyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpiperidin-2-one
CID 67622098

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene?
The IUPAC name of 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene (CID 173031397) is 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene.
What is the SMILES notation for 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene?
The canonical SMILES for 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene is CCCCC1CC(CC)Nc2ncnc(n2)N1.
What is the InChIKey of 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene?
The InChIKey is BDSFMONRYAQDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5/c1-3-5-6-10-7-9(4-2)15-11-13-8-14-12(16-10)17-11/h8-10H,3-7H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene?
3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene has a molecular weight of 235.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene is sourced from PubChem (CID 173031397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).