6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

C21H27N2O2+ — CID 66643442

IUPAC6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-22(2)20-11-9-18(10-12-20)7-8-19-13-16-23(17-14-19)15-5-3-4-6-21(24)25/h7-14,16-17H,3-6,15H2,1-2H3/p+1
InChIKeyDYFAMNVMRNIUTG-UHFFFAOYSA-O
MW339.46 g/mol
LogP3.86
Rot. Bonds9

About 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 66643442) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID66643442
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H26N2O2/c1-22(2)20-11-9-18(10-12-20)7-8-19-13-16-23(17-14-19)15-5-3-4-6-21(24)25/h7-14,16-17H,3-6,15H2,1-2H3/p+1
InChIKeyDYFAMNVMRNIUTG-UHFFFAOYSA-O
XLogP3.86
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 775311
dithian-4-yl 4-[4-[2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butanoate
CID 123995130
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
4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 86156832
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 129089335
4-[(E)-2-[1-[10-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methylpyridin-1-ium-1-yl]decyl]-3-methylpyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline;iodide;hydroiodide
CID 159252342
5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 82026368

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid (CID 66643442) is 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is CN(C)c1ccc(/C=C/c2cc[n+](CCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is DYFAMNVMRNIUTG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-22(2)20-11-9-18(10-12-20)7-8-19-13-16-23(17-14-19)15-5-3-4-6-21(24)25/h7-14,16-17H,3-6,15H2,1-2H3/p+1.
What are the key properties of 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 339.46 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 66643442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).