2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

C22H32N3O2+ — CID 142746744

IUPAC2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESNCCCCC[n+]1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C22H32N3O2/c23-12-2-1-3-13-24-14-10-21(11-15-24)5-4-20-6-8-22(9-7-20)25(16-18-26)17-19-27/h4-11,14-15,26-27H,1-3,12-13,16-19,23H2/q+1
InChIKeySPJSVWSJLDQQDB-UHFFFAOYSA-N
MW370.52 g/mol
LogP2.06
Rot. Bonds12

About 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 142746744) has the molecular formula C22H32N3O2+ and a molecular weight of 370.52 g/mol. Its IUPAC name is 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID142746744
Molecular FormulaC22H32N3O2+
Molecular Weight370.52 g/mol
Exact Mass370.25
IUPAC Name2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESNCCCCC[n+]1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C22H32N3O2/c23-12-2-1-3-13-24-14-10-21(11-15-24)5-4-20-6-8-22(9-7-20)25(16-18-26)17-19-27/h4-11,14-15,26-27H,1-3,12-13,16-19,23H2/q+1
InChIKeySPJSVWSJLDQQDB-UHFFFAOYSA-N
XLogP2.06
TPSA73.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
CID 156907970
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
2-[N-(2-acetyloxyethyl)-4-[(E)-2-[1-(2-aminoethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethyl acetate
CID 23787086
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium
CID 143546836
N,N-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 142746744) is 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is NCCCCC[n+]1ccc(C=Cc2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is SPJSVWSJLDQQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N3O2/c23-12-2-1-3-13-24-14-10-21(11-15-24)5-4-20-6-8-22(9-7-20)25(16-18-26)17-19-27/h4-11,14-15,26-27H,1-3,12-13,16-19,23H2/q+1.
What are the key properties of 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 370.52 g/mol, XLogP of 2.06, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 142746744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).