6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid

C17H22N2O2+2 — CID 59445283

IUPAC6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
SMILESC[n+]1ccc(-c2cc[n+](CCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C17H21N2O2/c1-18-11-6-15(7-12-18)16-8-13-19(14-9-16)10-4-2-3-5-17(20)21/h6-9,11-14H,2-5,10H2,1H3/q+1/p+1
InChIKeyCURUHVYNULZJAB-UHFFFAOYSA-O
MW286.38 g/mol
LogP2.11
Rot. Bonds7

About 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid

6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid (PubChem CID 59445283) has the molecular formula C17H22N2O2+2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
PubChem CID59445283
Molecular FormulaC17H22N2O2+2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
SMILESC[n+]1ccc(-c2cc[n+](CCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C17H21N2O2/c1-18-11-6-15(7-12-18)16-8-13-19(14-9-16)10-4-2-3-5-17(20)21/h6-9,11-14H,2-5,10H2,1H3/q+1/p+1
InChIKeyCURUHVYNULZJAB-UHFFFAOYSA-O
XLogP2.11
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.11
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

1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 101013957
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 20661165
1-methyl-4-[1-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium tetrachloride
CID 11734241
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595
3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
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
1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium
CID 72696579
3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propan-1-amine
CID 71375197
6-[4-[4-[6-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 121289791
1-methyl-4-(1-undec-10-enylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
CID 72696578
4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butane-1-sulfonate;3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propanoate
CID 159609115

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid?
The IUPAC name of 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid (CID 59445283) is 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid.
What is the SMILES notation for 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid?
The canonical SMILES for 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid is C[n+]1ccc(-c2cc[n+](CCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid?
The InChIKey is CURUHVYNULZJAB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N2O2/c1-18-11-6-15(7-12-18)16-8-13-19(14-9-16)10-4-2-3-5-17(20)21/h6-9,11-14H,2-5,10H2,1H3/q+1/p+1.
What are the key properties of 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid?
6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid has a molecular weight of 286.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 59445283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).