2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid

C15H20N2O3S+2 — CID 4304738

IUPAC2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
SMILESCc1ccc[n+](CC[n+]2ccc(CCS(=O)(=O)O)cc2)c1
InChIInChI=1S/C15H19N2O3S/c1-14-3-2-7-17(13-14)11-10-16-8-4-15(5-9-16)6-12-21(18,19)20/h2-5,7-9,13H,6,10-12H2,1H3/q+1/p+1
InChIKeyACDQUMXEGAGRGK-UHFFFAOYSA-O
MW308.40 g/mol
LogP0.70
Rot. Bonds6

About 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid

2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid (PubChem CID 4304738) has the molecular formula C15H20N2O3S+2 and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
PubChem CID4304738
Molecular FormulaC15H20N2O3S+2
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
SMILESCc1ccc[n+](CC[n+]2ccc(CCS(=O)(=O)O)cc2)c1
InChIInChI=1S/C15H19N2O3S/c1-14-3-2-7-17(13-14)11-10-16-8-4-15(5-9-16)6-12-21(18,19)20/h2-5,7-9,13H,6,10-12H2,1H3/q+1/p+1
InChIKeyACDQUMXEGAGRGK-UHFFFAOYSA-O
XLogP0.70
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
CID 58913237
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
CID 13163135
1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
CID 140682889
2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
CID 21333655
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
ethane;2-methyl-N-[2-(3-methylpyridin-1-ium-1-yl)ethyl]prop-2-enamide
CID 156729891
1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 162166824
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium
CID 24742090

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
The IUPAC name of 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid (CID 4304738) is 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
The canonical SMILES for 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid is Cc1ccc[n+](CC[n+]2ccc(CCS(=O)(=O)O)cc2)c1.
What is the InChIKey of 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
The InChIKey is ACDQUMXEGAGRGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H19N2O3S/c1-14-3-2-7-17(13-14)11-10-16-8-4-15(5-9-16)6-12-21(18,19)20/h2-5,7-9,13H,6,10-12H2,1H3/q+1/p+1.
What are the key properties of 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid?
2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid has a molecular weight of 308.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid is sourced from PubChem (CID 4304738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).