1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)

C21H30N2O6S2 — CID 88537108

IUPAC1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)
SMILESC=CCS(=O)(=O)[O-].C=CCS(=O)(=O)[O-].Cc1cc(C)c[n+](C[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C15H20N2.2C3H6O3S/c1-12-5-13(2)8-16(7-12)11-17-9-14(3)6-15(4)10-17;2*1-2-3-7(4,5)6/h5-10H,11H2,1-4H3;2*2H,1,3H2,(H,4,5,6)/q+2;;/p-2
InChIKeyJOGQHEJTKNPEPQ-UHFFFAOYSA-L
MW470.61 g/mol
LogP1.44
Rot. Bonds6

About 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)

1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate) (PubChem CID 88537108) has the molecular formula C21H30N2O6S2 and a molecular weight of 470.61 g/mol. Its IUPAC name is 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate).

Molecular Properties

Compound Name1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)
PubChem CID88537108
Molecular FormulaC21H30N2O6S2
Molecular Weight470.61 g/mol
Exact Mass470.15
IUPAC Name1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)
SMILESC=CCS(=O)(=O)[O-].C=CCS(=O)(=O)[O-].Cc1cc(C)c[n+](C[n+]2cc(C)cc(C)c2)c1
InChIInChI=1S/C15H20N2.2C3H6O3S/c1-12-5-13(2)8-16(7-12)11-17-9-14(3)6-15(4)10-17;2*1-2-3-7(4,5)6/h5-10H,11H2,1-4H3;2*2H,1,3H2,(H,4,5,6)/q+2;;/p-2
InChIKeyJOGQHEJTKNPEPQ-UHFFFAOYSA-L
XLogP1.44
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)?
The IUPAC name of 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate) (CID 88537108) is 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate).
What is the SMILES notation for 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)?
The canonical SMILES for 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate) is C=CCS(=O)(=O)[O-].C=CCS(=O)(=O)[O-].Cc1cc(C)c[n+](C[n+]2cc(C)cc(C)c2)c1.
What is the InChIKey of 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)?
The InChIKey is JOGQHEJTKNPEPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H20N2.2C3H6O3S/c1-12-5-13(2)8-16(7-12)11-17-9-14(3)6-15(4)10-17;2*1-2-3-7(4,5)6/h5-10H,11H2,1-4H3;2*2H,1,3H2,(H,4,5,6)/q+2;;/p-2.
What are the key properties of 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate)?
1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate) has a molecular weight of 470.61 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethylpyridin-1-ium-1-yl)methyl]-3,5-dimethylpyridin-1-ium;bis(prop-2-ene-1-sulfonate) is sourced from PubChem (CID 88537108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).