1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol

C12H20NO+ — CID 3420531

IUPAC1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol
SMILESC[N+]12CCC(CC1)C1=CC(O)CCC12
InChIInChI=1S/C12H20NO/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13/h8-10,12,14H,2-7H2,1H3/q+1
InChIKeyYKFILFDJENPVBD-UHFFFAOYSA-N
MW194.30 g/mol
LogP1.31
Rot. Bonds

About 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol

1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol (PubChem CID 3420531) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol.

Molecular Properties

Compound Name1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol
PubChem CID3420531
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol
SMILESC[N+]12CCC(CC1)C1=CC(O)CCC12
InChIInChI=1S/C12H20NO/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13/h8-10,12,14H,2-7H2,1H3/q+1
InChIKeyYKFILFDJENPVBD-UHFFFAOYSA-N
XLogP1.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol
CID 135075344
(2R,3E,9aS)-3-(2-methylpropylidene)-1,2,4,6,7,8,9,9a-octahydroquinolizin-2-ol
CID 135075674
2-(1,2,3,4,5,8-Hexahydro-3-hydroxynaphthalenyl)-1-methylpiperidine
CID 20387378
3-[(1-Methylpiperidin-2-yl)methyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 20387389
(2S,3R)-3-[(1-methylpiperidin-2-yl)methyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 54180290
2-(1-Hydroxy-1-propyl)-(6-methyl-6-azabicyclo[3.2.2]non-2-ene)
CID 67020382
8-Azatricyclo[5.3.1.03,8]undec-3-en-5-ol
CID 70050491
(2R,3S)-3-[(1-methylpiperidin-2-yl)methyl]-1,2,3,4,5,8-hexahydronaphthalen-2-ol
CID 70606607
1-Methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol iodide
CID 45043311
(2S,5S)-1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol
CID 92140717
(2R,5S)-1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol
CID 92140718
(2S,5R)-1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol
CID 92140719

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol?
The IUPAC name of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol (CID 3420531) is 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol.
What is the SMILES notation for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol?
The canonical SMILES for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol is C[N+]12CCC(CC1)C1=CC(O)CCC12.
What is the InChIKey of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol?
The InChIKey is YKFILFDJENPVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO/c1-13-6-4-9(5-7-13)11-8-10(14)2-3-12(11)13/h8-10,12,14H,2-7H2,1H3/q+1.
What are the key properties of 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol?
1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol has a molecular weight of 194.30 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-azoniatricyclo[6.2.2.02,7]dodec-6-en-5-ol is sourced from PubChem (CID 3420531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).