2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol

C27H34NO+ — CID 87743068

IUPAC2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
SMILESCCCCCCCCCC[n+]1c(/C=C/c2ccccc2O)ccc2ccccc21
InChIInChI=1S/C27H33NO/c1-2-3-4-5-6-7-8-13-22-28-25(20-18-23-14-9-11-16-26(23)28)21-19-24-15-10-12-17-27(24)29/h9-12,14-21H,2-8,13,22H2,1H3/p+1
InChIKeySAQKSROIPZVBKU-UHFFFAOYSA-O
MW388.58 g/mol
LogP7.14
Rot. Bonds11

About 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol

2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol (PubChem CID 87743068) has the molecular formula C27H34NO+ and a molecular weight of 388.58 g/mol. Its IUPAC name is 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
PubChem CID87743068
Molecular FormulaC27H34NO+
Molecular Weight388.58 g/mol
Exact Mass388.26
IUPAC Name2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol
SMILESCCCCCCCCCC[n+]1c(/C=C/c2ccccc2O)ccc2ccccc21
InChIInChI=1S/C27H33NO/c1-2-3-4-5-6-7-8-13-22-28-25(20-18-23-14-9-11-16-26(23)28)21-19-24-15-10-12-17-27(24)29/h9-12,14-21H,2-8,13,22H2,1H3/p+1
InChIKeySAQKSROIPZVBKU-UHFFFAOYSA-O
XLogP7.14
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol?
The IUPAC name of 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol (CID 87743068) is 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol.
What is the SMILES notation for 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol?
The canonical SMILES for 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol is CCCCCCCCCC[n+]1c(/C=C/c2ccccc2O)ccc2ccccc21.
What is the InChIKey of 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol?
The InChIKey is SAQKSROIPZVBKU-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H33NO/c1-2-3-4-5-6-7-8-13-22-28-25(20-18-23-14-9-11-16-26(23)28)21-19-24-15-10-12-17-27(24)29/h9-12,14-21H,2-8,13,22H2,1H3/p+1.
What are the key properties of 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol?
2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol has a molecular weight of 388.58 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-decylquinolin-1-ium-2-yl)ethenyl]phenol is sourced from PubChem (CID 87743068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).