2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol

C20H27N2O2+ — CID 23757789

IUPAC2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol
SMILESCOc1ccc(/C=C/c2cc[n+](CCCCCCN)cc2)c(O)c1
InChIInChI=1S/C20H26N2O2/c1-24-19-9-8-18(20(23)16-19)7-6-17-10-14-22(15-11-17)13-5-3-2-4-12-21/h6-11,14-16H,2-5,12-13,21H2,1H3/p+1
InChIKeyDWAKGTGWMLTGOB-UHFFFAOYSA-O
MW327.45 g/mol
LogP3.38
Rot. Bonds9

About 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol

2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol (PubChem CID 23757789) has the molecular formula C20H27N2O2+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol
PubChem CID23757789
Molecular FormulaC20H27N2O2+
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol
SMILESCOc1ccc(/C=C/c2cc[n+](CCCCCCN)cc2)c(O)c1
InChIInChI=1S/C20H26N2O2/c1-24-19-9-8-18(20(23)16-19)7-6-17-10-14-22(15-11-17)13-5-3-2-4-12-21/h6-11,14-16H,2-5,12-13,21H2,1H3/p+1
InChIKeyDWAKGTGWMLTGOB-UHFFFAOYSA-O
XLogP3.38
TPSA59.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol?
The IUPAC name of 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol (CID 23757789) is 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol?
The canonical SMILES for 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol is COc1ccc(/C=C/c2cc[n+](CCCCCCN)cc2)c(O)c1.
What is the InChIKey of 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol?
The InChIKey is DWAKGTGWMLTGOB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O2/c1-24-19-9-8-18(20(23)16-19)7-6-17-10-14-22(15-11-17)13-5-3-2-4-12-21/h6-11,14-16H,2-5,12-13,21H2,1H3/p+1.
What are the key properties of 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol?
2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol has a molecular weight of 327.45 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[1-(6-aminohexyl)pyridin-1-ium-4-yl]ethenyl]-5-methoxyphenol is sourced from PubChem (CID 23757789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).