2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol

C15H23N4O2+3 — CID 2018872

IUPAC2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol
SMILESCOc1cc(/C=N/C23C[NH+]4C[NH+](C[NH+](C4)C2)C3)ccc1O
InChIInChI=1S/C15H20N4O2/c1-21-14-4-12(2-3-13(14)20)5-16-15-6-17-9-18(7-15)11-19(8-15)10-17/h2-5,20H,6-11H2,1H3/p+3/b16-5+
InChIKeyIOLHGIVZUULFPP-FZSIALSZSA-Q
MW291.38 g/mol
LogP-3.87
Rot. Bonds3

About 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol

2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol (PubChem CID 2018872) has the molecular formula C15H23N4O2+3 and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol.

Molecular Properties

Compound Name2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol
PubChem CID2018872
Molecular FormulaC15H23N4O2+3
Molecular Weight291.38 g/mol
Exact Mass291.18
IUPAC Name2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol
SMILESCOc1cc(/C=N/C23C[NH+]4C[NH+](C[NH+](C4)C2)C3)ccc1O
InChIInChI=1S/C15H20N4O2/c1-21-14-4-12(2-3-13(14)20)5-16-15-6-17-9-18(7-15)11-19(8-15)10-17/h2-5,20H,6-11H2,1H3/p+3/b16-5+
InChIKeyIOLHGIVZUULFPP-FZSIALSZSA-Q
XLogP-3.87
TPSA55.14 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 5-3.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[6-[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-2-methoxyphenol
CID 136828234
1,3-bis[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135458974
[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-trimethylazanium iodide
CID 135534535
2-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]guanidine
CID 135460252
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135491260
4-[(E)-[(E)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]methyl]-2-methoxyphenol
CID 154979830
4-[(4-fluorophenyl)iminomethyl]-2-methoxyphenol
CID 693204
CID 130345281
CID 130345281
4-[(E)-[(2S,6R)-2,6-dimethylpiperidin-1-yl]iminomethyl]-2-methoxyphenol
CID 135692372
4-[[(1S)-1-cyclohexylethyl]iminomethyl]-2-methoxyphenol
CID 139637264
4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-methoxyphenol
CID 10377070
4-[(E)-2-[3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
CID 11406193

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol?
The IUPAC name of 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol (CID 2018872) is 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol.
What is the SMILES notation for 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol?
The canonical SMILES for 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol is COc1cc(/C=N/C23C[NH+]4C[NH+](C[NH+](C4)C2)C3)ccc1O.
What is the InChIKey of 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol?
The InChIKey is IOLHGIVZUULFPP-FZSIALSZSA-Q. The full InChI is InChI=1S/C15H20N4O2/c1-21-14-4-12(2-3-13(14)20)5-16-15-6-17-9-18(7-15)11-19(8-15)10-17/h2-5,20H,6-11H2,1H3/p+3/b16-5+.
What are the key properties of 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol?
2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol has a molecular weight of 291.38 g/mol, XLogP of -3.87, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(1,3,5-triazoniatricyclo[3.3.1.13,7]decan-7-yliminomethyl)phenol is sourced from PubChem (CID 2018872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).