1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate

C12H17NO5S — CID 22924831

IUPAC1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate
SMILESCc1cc[n+](CCCCCC(=O)O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-10-6-8-13(9-11(10)19(16,17)18)7-4-2-3-5-12(14)15/h6,8-9H,2-5,7H2,1H3,(H-,14,15,16,17,18)
InChIKeyCEGRYUJRAWHRPC-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.83
Rot. Bonds7

About 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate

1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate (PubChem CID 22924831) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate.

Molecular Properties

Compound Name1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate
PubChem CID22924831
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate
SMILESCc1cc[n+](CCCCCC(=O)O)cc1S(=O)(=O)[O-]
InChIInChI=1S/C12H17NO5S/c1-10-6-8-13(9-11(10)19(16,17)18)7-4-2-3-5-12(14)15/h6,8-9H,2-5,7H2,1H3,(H-,14,15,16,17,18)
InChIKeyCEGRYUJRAWHRPC-UHFFFAOYSA-N
XLogP0.83
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283
1-(5-carboxypentyl)-4-[2-[6-(diethylamino)-1-benzofuran-2-yl]ethenyl]pyridin-1-ium-3-sulfonate
CID 72515346
6-[4-[(E)-prop-1-enyl]pyridin-1-ium-1-yl]hexanoic acid
CID 153366595
1-(5-carboxypentyl)-2-methylbenzo[cd]indol-1-ium-6-sulfonate
CID 177085655
6-(5-carboxypentoxy)-2-[1-(5-carboxypentyl)pyridin-1-ium-4-yl]-1,3-benzoxazole-5-sulfonate
CID 118156915
5-[4-[1-(5-hydroperoxypentyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 20661165
1-[4-(3,4-dimethylpyridin-1-ium-1-yl)butyl]-3,4-dimethylpyridin-1-ium;tetrahydrobromide
CID 174105893
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
6-(5,11-dimethyl-7,8-dihydro-6H-pyrido[4,3-b]carbazol-2-ium-2-yl)hexanoic acid
CID 145050779
dodecanedioic acid;1,4-xylene
CID 66586315
3,4-dimethyl-1-[5-(4-methylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium
CID 172537315
6-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexanoic acid
CID 66643442

Frequently Asked Questions

What is the IUPAC name of 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate?
The IUPAC name of 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate (CID 22924831) is 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate.
What is the SMILES notation for 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate?
The canonical SMILES for 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate is Cc1cc[n+](CCCCCC(=O)O)cc1S(=O)(=O)[O-].
What is the InChIKey of 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate?
The InChIKey is CEGRYUJRAWHRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-10-6-8-13(9-11(10)19(16,17)18)7-4-2-3-5-12(14)15/h6,8-9H,2-5,7H2,1H3,(H-,14,15,16,17,18).
What are the key properties of 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate?
1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate has a molecular weight of 287.34 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-carboxypentyl)-4-methylpyridin-1-ium-3-sulfonate is sourced from PubChem (CID 22924831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).