6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid

C14H20NO2+ — CID 153366595

IUPAC6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESC/C=C/c1cc[n+](CCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-2-6-13-8-11-15(12-9-13)10-5-3-4-7-14(16)17/h2,6,8-9,11-12H,3-5,7,10H2,1H3/p+1/b6-2+
InChIKeyOULKWKYUVXBPJA-QHHAFSJGSA-O
MW234.32 g/mol
LogP2.65
Rot. Bonds7

About 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid

6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 153366595) has the molecular formula C14H20NO2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
PubChem CID153366595
Molecular FormulaC14H20NO2+
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
SMILESC/C=C/c1cc[n+](CCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO2/c1-2-6-13-8-11-15(12-9-13)10-5-3-4-7-14(16)17/h2,6,8-9,11-12H,3-5,7,10H2,1H3/p+1/b6-2+
InChIKeyOULKWKYUVXBPJA-QHHAFSJGSA-O
XLogP2.65
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.65
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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Related Compounds

6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442
6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283
5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 82026368
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 20661165
1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate
CID 22924831
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
4-(4-fluoropyridin-1-ium-1-yl)butanoic acid bromide
CID 84750816
6-(13-methyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaen-6-yl)hexanoic acid;bromide;iodide
CID 10506632
3-[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]pyridin-1-ium-1-yl]propanoic acid
CID 123151853
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
4-[(E)-2-phenylethenyl]-1-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium
CID 100917336

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid (CID 153366595) is 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid is C/C=C/c1cc[n+](CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is OULKWKYUVXBPJA-QHHAFSJGSA-O. The full InChI is InChI=1S/C14H19NO2/c1-2-6-13-8-11-15(12-9-13)10-5-3-4-7-14(16)17/h2,6,8-9,11-12H,3-5,7,10H2,1H3/p+1/b6-2+.
What are the key properties of 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid?
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 234.32 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 153366595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).