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

C29H34N4O5S+2 — CID 159609115

IUPAC4-[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
SMILESC[n+]1ccc(-c2cc[n+](CCC(=O)[O-])cc2)cc1.C[n+]1ccc(-c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C15H19N2O3S.C14H15N2O2/c1-16-9-4-14(5-10-16)15-6-11-17(12-7-15)8-2-3-13-21(18,19)20;1-15-7-2-12(3-8-15)13-4-9-16(10-5-13)11-6-14(17)18/h4-7,9-12H,2-3,8,13H2,1H3;2-5,7-10H,6,11H2,1H3/q2*+1
InChIKeyMMLJYAZIRBZYET-UHFFFAOYSA-N
MW550.68 g/mol
LogP0.40
Rot. Bonds10

About 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

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 (PubChem CID 159609115) has the molecular formula C29H34N4O5S+2 and a molecular weight of 550.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID159609115
Molecular FormulaC29H34N4O5S+2
Molecular Weight550.68 g/mol
Exact Mass550.22
IUPAC Name4-[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
SMILESC[n+]1ccc(-c2cc[n+](CCC(=O)[O-])cc2)cc1.C[n+]1ccc(-c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C15H19N2O3S.C14H15N2O2/c1-16-9-4-14(5-10-16)15-6-11-17(12-7-15)8-2-3-13-21(18,19)20;1-15-7-2-12(3-8-15)13-4-9-16(10-5-13)11-6-14(17)18/h4-7,9-12H,2-3,8,13H2,1H3;2-5,7-10H,6,11H2,1H3/q2*+1
InChIKeyMMLJYAZIRBZYET-UHFFFAOYSA-N
XLogP0.40
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.68
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[n+]1ccc(-c2cc[n+](CCC(=O)[O-])cc2)cc1.C[n+]1ccc(-c2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 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?
The InChIKey is MMLJYAZIRBZYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N2O3S.C14H15N2O2/c1-16-9-4-14(5-10-16)15-6-11-17(12-7-15)8-2-3-13-21(18,19)20;1-15-7-2-12(3-8-15)13-4-9-16(10-5-13)11-6-14(17)18/h4-7,9-12H,2-3,8,13H2,1H3;2-5,7-10H,6,11H2,1H3/q2*+1.
What are the key properties of 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?
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 has a molecular weight of 550.68 g/mol, XLogP of 0.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159609115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).